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

C24H31F2N5O2 — CID 68915659

IUPAC(3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCN1C=C2C(C(=O)NC(C(=O)N3CCC3)C(C)(C)C)=N[C@@H](c3cc(F)ccc3F)N2CCC1
InChIInChI=1S/C24H31F2N5O2/c1-24(2,3)20(23(33)30-10-6-11-30)28-22(32)19-18-14-29(4)9-5-12-31(18)21(27-19)16-13-15(25)7-8-17(16)26/h7-8,13-14,20-21H,5-6,9-12H2,1-4H3,(H,28,32)/t20?,21-/m1/s1
InChIKeyVTJCSPYJMSBHPJ-BPGUCPLFSA-N
MW459.54 g/mol
LogP2.66
Rot. Bonds4

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

(3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 68915659) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is (3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID68915659
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name(3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCN1C=C2C(C(=O)NC(C(=O)N3CCC3)C(C)(C)C)=N[C@@H](c3cc(F)ccc3F)N2CCC1
InChIInChI=1S/C24H31F2N5O2/c1-24(2,3)20(23(33)30-10-6-11-30)28-22(32)19-18-14-29(4)9-5-12-31(18)21(27-19)16-13-15(25)7-8-17(16)26/h7-8,13-14,20-21H,5-6,9-12H2,1-4H3,(H,28,32)/t20?,21-/m1/s1
InChIKeyVTJCSPYJMSBHPJ-BPGUCPLFSA-N
XLogP2.66
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of (3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 68915659) is (3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for (3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for (3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CN1C=C2C(C(=O)NC(C(=O)N3CCC3)C(C)(C)C)=N[C@@H](c3cc(F)ccc3F)N2CCC1.
What is the InChIKey of (3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is VTJCSPYJMSBHPJ-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H31F2N5O2/c1-24(2,3)20(23(33)30-10-6-11-30)28-22(32)19-18-14-29(4)9-5-12-31(18)21(27-19)16-13-15(25)7-8-17(16)26/h7-8,13-14,20-21H,5-6,9-12H2,1-4H3,(H,28,32)/t20?,21-/m1/s1.
What are the key properties of (3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
(3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 68915659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).