N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide

C23H25ClN6O2 — CID 42163720

IUPACN-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)Cc1ccccc1Cl)CC2
InChIInChI=1S/C23H25ClN6O2/c24-19-6-2-1-5-18(19)14-23(32)29-11-9-20-27-28-21(30(20)13-12-29)16-26-22(31)8-7-17-4-3-10-25-15-17/h1-6,10,15H,7-9,11-14,16H2,(H,26,31)
InChIKeyFVXJNICZZBAJHX-UHFFFAOYSA-N
MW452.95 g/mol
LogP2.20
Rot. Bonds7

About N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide

N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide (PubChem CID 42163720) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
PubChem CID42163720
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC NameN-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)Cc1ccccc1Cl)CC2
InChIInChI=1S/C23H25ClN6O2/c24-19-6-2-1-5-18(19)14-23(32)29-11-9-20-27-28-21(30(20)13-12-29)16-26-22(31)8-7-17-4-3-10-25-15-17/h1-6,10,15H,7-9,11-14,16H2,(H,26,31)
InChIKeyFVXJNICZZBAJHX-UHFFFAOYSA-N
XLogP2.20
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide with MolForge

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Related Compounds

N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 25296439
N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 74494008
N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 42278155
N-[[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 29086807
4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 47044256
2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 118789179
(3R)-3-pyrazol-1-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
CID 97143512
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 24646566
N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-pyridin-3-ylpropanamide
CID 56786587
2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798857
3-(2,6-dichlorophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 100600054
N-[[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 45235328

Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide (CID 42163720) is N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide is O=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)Cc1ccccc1Cl)CC2.
What is the InChIKey of N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide?
The InChIKey is FVXJNICZZBAJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c24-19-6-2-1-5-18(19)14-23(32)29-11-9-20-27-28-21(30(20)13-12-29)16-26-22(31)8-7-17-4-3-10-25-15-17/h1-6,10,15H,7-9,11-14,16H2,(H,26,31).
What are the key properties of N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide?
N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide has a molecular weight of 452.95 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 42163720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).