(6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

C24H33F2N5O2 — CID 66660430

IUPAC(6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCCN1Cc2c(C(=O)NC(C(=O)NC)C(C)(C)C)nc(-c3ccc(F)c(F)c3)n2C[C@@H](C)C1
InChIInChI=1S/C24H33F2N5O2/c1-7-30-11-14(2)12-31-18(13-30)19(22(32)29-20(23(33)27-6)24(3,4)5)28-21(31)15-8-9-16(25)17(26)10-15/h8-10,14,20H,7,11-13H2,1-6H3,(H,27,33)(H,29,32)/t14-,20?/m0/s1
InChIKeyVSDIESOCJHGTJR-PVCZSOGJSA-N
MW461.56 g/mol
LogP3.19
Rot. Bonds5

About (6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

(6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 66660430) has the molecular formula C24H33F2N5O2 and a molecular weight of 461.56 g/mol. Its IUPAC name is (6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name(6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID66660430
Molecular FormulaC24H33F2N5O2
Molecular Weight461.56 g/mol
Exact Mass461.26
IUPAC Name(6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCCN1Cc2c(C(=O)NC(C(=O)NC)C(C)(C)C)nc(-c3ccc(F)c(F)c3)n2C[C@@H](C)C1
InChIInChI=1S/C24H33F2N5O2/c1-7-30-11-14(2)12-31-18(13-30)19(22(32)29-20(23(33)27-6)24(3,4)5)28-21(31)15-8-9-16(25)17(26)10-15/h8-10,14,20H,7,11-13H2,1-6H3,(H,27,33)(H,29,32)/t14-,20?/m0/s1
InChIKeyVSDIESOCJHGTJR-PVCZSOGJSA-N
XLogP3.19
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of (6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 66660430) is (6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for (6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for (6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CCN1Cc2c(C(=O)NC(C(=O)NC)C(C)(C)C)nc(-c3ccc(F)c(F)c3)n2C[C@@H](C)C1.
What is the InChIKey of (6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is VSDIESOCJHGTJR-PVCZSOGJSA-N. The full InChI is InChI=1S/C24H33F2N5O2/c1-7-30-11-14(2)12-31-18(13-30)19(22(32)29-20(23(33)27-6)24(3,4)5)28-21(31)15-8-9-16(25)17(26)10-15/h8-10,14,20H,7,11-13H2,1-6H3,(H,27,33)(H,29,32)/t14-,20?/m0/s1.
What are the key properties of (6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
(6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 66660430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).