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

C19H23ClN6O2 — CID 45235328

IUPACN-[[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
SMILESO=C1CCC(C(=O)NCc2nnc3n2CCN(Cc2ccccc2Cl)CC3)N1
InChIInChI=1S/C19H23ClN6O2/c20-14-4-2-1-3-13(14)12-25-8-7-16-23-24-17(26(16)10-9-25)11-21-19(28)15-5-6-18(27)22-15/h1-4,15H,5-12H2,(H,21,28)(H,22,27)
InChIKeyVABHKOXQLMXWGD-UHFFFAOYSA-N
MW402.89 g/mol
LogP0.88
Rot. Bonds5

About 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

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 (PubChem CID 45235328) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID45235328
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC NameN-[[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
SMILESO=C1CCC(C(=O)NCc2nnc3n2CCN(Cc2ccccc2Cl)CC3)N1
InChIInChI=1S/C19H23ClN6O2/c20-14-4-2-1-3-13(14)12-25-8-7-16-23-24-17(26(16)10-9-25)11-21-19(28)15-5-6-18(27)22-15/h1-4,15H,5-12H2,(H,21,28)(H,22,27)
InChIKeyVABHKOXQLMXWGD-UHFFFAOYSA-N
XLogP0.88
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 126465469
N-[[7-(naphthalen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 45237218
5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 45252234
(3S)-N-[[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 30852562
N-[(2-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110475894
(2S)-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 132530671
N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 45178975
N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 16881397
N-[[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenylacetamide
CID 26359119
N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 30852389
(2R)-5-oxo-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 97079995
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]oxolane-3-carboxamide
CID 45178255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(C(=O)NCc2nnc3n2CCN(Cc2ccccc2Cl)CC3)N1.
What is the InChIKey of 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?
The InChIKey is VABHKOXQLMXWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c20-14-4-2-1-3-13(14)12-25-8-7-16-23-24-17(26(16)10-9-25)11-21-19(28)15-5-6-18(27)22-15/h1-4,15H,5-12H2,(H,21,28)(H,22,27).
What are the key properties of 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?
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 has a molecular weight of 402.89 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45235328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).