methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate

C23H30N2O3 — CID 58054299

IUPACmethyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate
SMILESCOC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CCCCC2)C(C)(C)C
InChIInChI=1S/C23H30N2O3/c1-23(2,3)17(22(27)28-4)15-19(26)20-18-13-9-6-10-14-25(18)21(24-20)16-11-7-5-8-12-16/h5,7-8,11-12,17H,6,9-10,13-15H2,1-4H3/t17-/m1/s1
InChIKeyNWIFHXPNRQCUNI-QGZVFWFLSA-N
MW382.50 g/mol
LogP4.68
Rot. Bonds5

About methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate

methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate (PubChem CID 58054299) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate
PubChem CID58054299
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate
SMILESCOC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CCCCC2)C(C)(C)C
InChIInChI=1S/C23H30N2O3/c1-23(2,3)17(22(27)28-4)15-19(26)20-18-13-9-6-10-14-25(18)21(24-20)16-11-7-5-8-12-16/h5,7-8,11-12,17H,6,9-10,13-15H2,1-4H3/t17-/m1/s1
InChIKeyNWIFHXPNRQCUNI-QGZVFWFLSA-N
XLogP4.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate (CID 58054299) is methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate is COC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CCCCC2)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate?
The InChIKey is NWIFHXPNRQCUNI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-23(2,3)17(22(27)28-4)15-19(26)20-18-13-9-6-10-14-25(18)21(24-20)16-11-7-5-8-12-16/h5,7-8,11-12,17H,6,9-10,13-15H2,1-4H3/t17-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate?
methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate has a molecular weight of 382.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate is sourced from PubChem (CID 58054299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).