N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide

C88H77ClF4N26O10 — CID 158614619

About N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide

N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide (PubChem CID 158614619) has the molecular formula C88H77ClF4N26O10 and a molecular weight of 1770.20 g/mol. Its IUPAC name is N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide
• PubChem CID: 158614619
• Molecular Formula: C88H77ClF4N26O10
• Molecular Weight: 1770.20 g/mol
• Exact Mass: 1768.59
• IUPAC Name: N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide
• SMILES: CCCCNC(=O)n1cc2ncc3c(=O)n(-c4ccccc4)[nH]c3c2c1.CCCCNC(=O)n1cc2ncc3c(=O)n(-c4ccccc4F)[nH]c3c2c1.CCNC(=O)n1cc2ncc3c(=O)n(-c4cc(F)cc(F)c4)[nH]c3c2c1.CCNC(=O)n1cc2ncc3c(=O)n(-c4ccc(Cl)cn4)[nH]c3c2c1.CCNC(=O)n1cc2ncc3c(=O)n(-c4ccc(F)cc4)[nH]c3c2c1
• InChI: InChI=1S/C19H18FN5O2.C19H19N5O2.C17H13F2N5O2.C17H14FN5O2.C16H13ClN6O2/c1-2-3-8-21-19(27)24-10-13-15(11-24)22-9-12-17(13)23-25(18(12)26)16-7-5-4-6-14(16)20;1-2-3-9-20-19(26)23-11-15-16(12-23)21-10-14-17(15)22-24(18(14)25)13-7-5-4-6-8-13;1-2-20-17(26)23-7-13-14(8-23)21-6-12-15(13)22-24(16(12)25)11-4-9(18)3-10(19)5-11;1-2-19-17(25)22-8-13-14(9-22)20-7-12-15(13)21-23(16(12)24)11-5-3-10(18)4-6-11;1-2-18-16(25)22-7-11-12(8-22)19-6-10-14(11)21-23(15(10)24)13-4-3-9(17)5-20-13/h4-7,9-11,23H,2-3,8H2,1H3,(H,21,27);4-8,10-12,22H,2-3,9H2,1H3,(H,20,26);3-8,22H,2H2,1H3,(H,20,26);3-9,21H,2H2,1H3,(H,19,25);3-8,21H,2H2,1H3,(H,18,25)
• InChIKey: MSEPNUAXKLQSGZ-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 436.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1770.20
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide?

The IUPAC name of N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide (CID 158614619) is N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide.

What is the SMILES notation for N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide?

The canonical SMILES for N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide is CCCCNC(=O)n1cc2ncc3c(=O)n(-c4ccccc4)[nH]c3c2c1.CCCCNC(=O)n1cc2ncc3c(=O)n(-c4ccccc4F)[nH]c3c2c1.CCNC(=O)n1cc2ncc3c(=O)n(-c4cc(F)cc(F)c4)[nH]c3c2c1.CCNC(=O)n1cc2ncc3c(=O)n(-c4ccc(Cl)cn4)[nH]c3c2c1.CCNC(=O)n1cc2ncc3c(=O)n(-c4ccc(F)cc4)[nH]c3c2c1.

What is the InChIKey of N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide?

The InChIKey is MSEPNUAXKLQSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2.C19H19N5O2.C17H13F2N5O2.C17H14FN5O2.C16H13ClN6O2/c1-2-3-8-21-19(27)24-10-13-15(11-24)22-9-12-17(13)23-25(18(12)26)16-7-5-4-6-14(16)20;1-2-3-9-20-19(26)23-11-15-16(12-23)21-10-14-17(15)22-24(18(14)25)13-7-5-4-6-8-13;1-2-20-17(26)23-7-13-14(8-23)21-6-12-15(13)22-24(16(12)25)11-4-9(18)3-10(19)5-11;1-2-19-17(25)22-8-13-14(9-22)20-7-12-15(13)21-23(16(12)24)11-5-3-10(18)4-6-11;1-2-18-16(25)22-7-11-12(8-22)19-6-10-14(11)21-23(15(10)24)13-4-3-9(17)5-20-13/h4-7,9-11,23H,2-3,8H2,1H3,(H,21,27);4-8,10-12,22H,2-3,9H2,1H3,(H,20,26);3-8,22H,2H2,1H3,(H,20,26);3-9,21H,2H2,1H3,(H,19,25);3-8,21H,2H2,1H3,(H,18,25).

What are the key properties of N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide?

N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide has a molecular weight of 1770.20 g/mol, XLogP of 13.40, 14 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-butyl-5-oxo-4-phenyl-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(5-chloro-2-pyridinyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;4-(3,5-difluorophenyl)-N-ethyl-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide;N-ethyl-4-(4-fluorophenyl)-5-oxo-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraene-11-carboxamide is sourced from PubChem (CID 158614619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).