N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide

C23H19FN6OS — CID 58801577

IUPACN-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide
SMILESCNc1nc2sc(-c3cccc(C(=O)NCc4ccc(F)cc4)c3)nc2c2c1ncn2C
InChIInChI=1S/C23H19FN6OS/c1-25-20-17-19(30(2)12-27-17)18-23(29-20)32-22(28-18)15-5-3-4-14(10-15)21(31)26-11-13-6-8-16(24)9-7-13/h3-10,12H,11H2,1-2H3,(H,25,29)(H,26,31)
InChIKeyHQNYEDBNMMYEGE-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.36
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide

N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide (PubChem CID 58801577) has the molecular formula C23H19FN6OS and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide
PubChem CID58801577
Molecular FormulaC23H19FN6OS
Molecular Weight446.51 g/mol
Exact Mass446.13
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide
SMILESCNc1nc2sc(-c3cccc(C(=O)NCc4ccc(F)cc4)c3)nc2c2c1ncn2C
InChIInChI=1S/C23H19FN6OS/c1-25-20-17-19(30(2)12-27-17)18-23(29-20)32-22(28-18)15-5-3-4-14(10-15)21(31)26-11-13-6-8-16(24)9-7-13/h3-10,12H,11H2,1-2H3,(H,25,29)(H,26,31)
InChIKeyHQNYEDBNMMYEGE-UHFFFAOYSA-N
XLogP4.36
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide with MolForge

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide
CID 58801332
N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide
CID 58801443
N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide
CID 25263292
4-(1H-indol-5-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 58801606
4-(4-methoxyphenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083879
6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide
CID 87589541
4-[3-[1-[(3-methoxyphenyl)methylamino]ethyl]phenyl]-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 58801471
N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)pyrimidin-5-yl]benzamide
CID 53116852
2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide
CID 21083804
ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate
CID 91356476
N-[5-(diethylamino)pentan-2-yl]-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 58712671
1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone
CID 11222552

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide (CID 58801577) is N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide is CNc1nc2sc(-c3cccc(C(=O)NCc4ccc(F)cc4)c3)nc2c2c1ncn2C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide?
The InChIKey is HQNYEDBNMMYEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6OS/c1-25-20-17-19(30(2)12-27-17)18-23(29-20)32-22(28-18)15-5-3-4-14(10-15)21(31)26-11-13-6-8-16(24)9-7-13/h3-10,12H,11H2,1-2H3,(H,25,29)(H,26,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide?
N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide has a molecular weight of 446.51 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide is sourced from PubChem (CID 58801577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).