3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide

C28H23ClN4O3 — CID 118126938

IUPAC3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
SMILESCN1CC[C@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(Cc4ccccc4Cl)n2C2C=C3C2)C1=O
InChIInChI=1S/C28H23ClN4O3/c1-32-11-10-28(36,27(32)35)9-8-16-6-7-20-18-13-19(14-18)33-23(15-17-4-2-3-5-22(17)29)24(25(30)34)31-26(33)21(20)12-16/h2-7,12-13,19,36H,10-11,14-15H2,1H3,(H2,30,34)/t19?,28-/m1/s1
InChIKeyNSVWMYHXSRPUCG-FYJJZCTHSA-N
MW498.97 g/mol
LogP3.18
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide

3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide (PubChem CID 118126938) has the molecular formula C28H23ClN4O3 and a molecular weight of 498.97 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
PubChem CID118126938
Molecular FormulaC28H23ClN4O3
Molecular Weight498.97 g/mol
Exact Mass498.15
IUPAC Name3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
SMILESCN1CC[C@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(Cc4ccccc4Cl)n2C2C=C3C2)C1=O
InChIInChI=1S/C28H23ClN4O3/c1-32-11-10-28(36,27(32)35)9-8-16-6-7-20-18-13-19(14-18)33-23(15-17-4-2-3-5-22(17)29)24(25(30)34)31-26(33)21(20)12-16/h2-7,12-13,19,36H,10-11,14-15H2,1H3,(H2,30,34)/t19?,28-/m1/s1
InChIKeyNSVWMYHXSRPUCG-FYJJZCTHSA-N
XLogP3.18
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide (CID 118126938) is 3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide is CN1CC[C@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(Cc4ccccc4Cl)n2C2C=C3C2)C1=O.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?
The InChIKey is NSVWMYHXSRPUCG-FYJJZCTHSA-N. The full InChI is InChI=1S/C28H23ClN4O3/c1-32-11-10-28(36,27(32)35)9-8-16-6-7-20-18-13-19(14-18)33-23(15-17-4-2-3-5-22(17)29)24(25(30)34)31-26(33)21(20)12-16/h2-7,12-13,19,36H,10-11,14-15H2,1H3,(H2,30,34)/t19?,28-/m1/s1.
What are the key properties of 3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?
3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide has a molecular weight of 498.97 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide is sourced from PubChem (CID 118126938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).