N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C95H75Cl4F4N23O12S4 — CID 158402983

About N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 158402983) has the molecular formula C95H75Cl4F4N23O12S4 and a molecular weight of 2076.87 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 158402983
• Molecular Formula: C95H75Cl4F4N23O12S4
• Molecular Weight: 2076.87 g/mol
• Exact Mass: 2073.35
• IUPAC Name: N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CC(C)OCCN(Cc1ccc(N)cc1)C(=O)c1sc2ncnc3c2c1NC(=O)N3c1ccc(F)c(Cl)c1.CN(C)Cc1ccc(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(F)c(Cl)c2)cc1.COc1ccc(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(F)c(Cl)c2)cc1O.O=C(Nc1ccc(CN2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C26H24ClFN6O3S.C25H20ClFN6O3S.C23H18ClFN6O2S.C21H13ClFN5O4S/c1-14(2)37-10-9-33(12-15-3-5-16(29)6-4-15)25(35)22-21-20-23(30-13-31-24(20)38-22)34(26(36)32-21)17-7-8-19(28)18(27)11-17;26-17-11-16(5-6-18(17)27)33-22-19-20(31-25(33)35)21(37-24(19)29-13-28-22)23(34)30-15-3-1-14(2-4-15)12-32-7-9-36-10-8-32;1-30(2)10-12-3-5-13(6-4-12)28-21(32)19-18-17-20(26-11-27-22(17)34-19)31(23(33)29-18)14-7-8-16(25)15(24)9-14;1-32-14-5-2-9(6-13(14)29)26-19(30)17-16-15-18(24-8-25-20(15)33-17)28(21(31)27-16)10-3-4-12(23)11(22)7-10/h3-8,11,13-14H,9-10,12,29H2,1-2H3,(H,32,36);1-6,11,13H,7-10,12H2,(H,30,34)(H,31,35);3-9,11H,10H2,1-2H3,(H,28,32)(H,29,33);2-8,29H,1H3,(H,26,30)(H,27,31)
• InChIKey: GYIGDPWSQGOSNL-UHFFFAOYSA-N
• XLogP: 21.68
• TPSA: 420.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2076.87
LogP ≤ 5	21.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 158402983) is N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CC(C)OCCN(Cc1ccc(N)cc1)C(=O)c1sc2ncnc3c2c1NC(=O)N3c1ccc(F)c(Cl)c1.CN(C)Cc1ccc(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(F)c(Cl)c2)cc1.COc1ccc(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(F)c(Cl)c2)cc1O.O=C(Nc1ccc(CN2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(F)c(Cl)c1.

What is the InChIKey of N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is GYIGDPWSQGOSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O3S.C25H20ClFN6O3S.C23H18ClFN6O2S.C21H13ClFN5O4S/c1-14(2)37-10-9-33(12-15-3-5-16(29)6-4-15)25(35)22-21-20-23(30-13-31-24(20)38-22)34(26(36)32-21)17-7-8-19(28)18(27)11-17;26-17-11-16(5-6-18(17)27)33-22-19-20(31-25(33)35)21(37-24(19)29-13-28-22)23(34)30-15-3-1-14(2-4-15)12-32-7-9-36-10-8-32;1-30(2)10-12-3-5-13(6-4-12)28-21(32)19-18-17-20(26-11-27-22(17)34-19)31(23(33)29-18)14-7-8-16(25)15(24)9-14;1-32-14-5-2-9(6-13(14)29)26-19(30)17-16-15-18(24-8-25-20(15)33-17)28(21(31)27-16)10-3-4-12(23)11(22)7-10/h3-8,11,13-14H,9-10,12,29H2,1-2H3,(H,32,36);1-6,11,13H,7-10,12H2,(H,30,34)(H,31,35);3-9,11H,10H2,1-2H3,(H,28,32)(H,29,33);2-8,29H,1H3,(H,26,30)(H,27,31).

What are the key properties of N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 2076.87 g/mol, XLogP of 21.68, 22 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-aminophenyl)methyl]-7-(3-chloro-4-fluorophenyl)-6-oxo-N-(2-propan-2-yloxyethyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(3-chloro-4-fluorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 158402983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).