N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C25H26N8O — CID 118125128

IUPACN-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-n4cc(CN)nn4)c2)CCCN3)c1
InChIInChI=1S/C25H26N8O/c1-17-5-2-6-18(13-17)22-9-10-23-24(29-22)32(12-4-11-27-23)25(34)28-19-7-3-8-21(14-19)33-16-20(15-26)30-31-33/h2-3,5-10,13-14,16,27H,4,11-12,15,26H2,1H3,(H,28,34)
InChIKeyFWJRAWVSGDOQBN-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.95
Rot. Bonds4

About N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118125128) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118125128
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC NameN-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-n4cc(CN)nn4)c2)CCCN3)c1
InChIInChI=1S/C25H26N8O/c1-17-5-2-6-18(13-17)22-9-10-23-24(29-22)32(12-4-11-27-23)25(34)28-19-7-3-8-21(14-19)33-16-20(15-26)30-31-33/h2-3,5-10,13-14,16,27H,4,11-12,15,26H2,1H3,(H,28,34)
InChIKeyFWJRAWVSGDOQBN-UHFFFAOYSA-N
XLogP3.95
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125160
N-(5-fluoro-3-pyridinyl)-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124828
N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125184
N-(3-phenylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125146
7-phenyl-N-pyridin-4-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124738
N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118133066
N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118132992
N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124647
N-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124824
N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124669
N-(2-tert-butylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124695
N-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124714

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118125128) is N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-n4cc(CN)nn4)c2)CCCN3)c1.
What is the InChIKey of N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is FWJRAWVSGDOQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-17-5-2-6-18(13-17)22-9-10-23-24(29-22)32(12-4-11-27-23)25(34)28-19-7-3-8-21(14-19)33-16-20(15-26)30-31-33/h2-3,5-10,13-14,16,27H,4,11-12,15,26H2,1H3,(H,28,34).
What are the key properties of N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 454.54 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118125128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).