(4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C19H25N3O — CID 92747748

IUPAC(4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)CCNC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1C
InChIInChI=1S/C19H25N3O/c1-14(2)10-11-20-19(23)22-13-16-7-4-5-8-18(16)21-12-6-9-17(21)15(22)3/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyNIWZXBQSZDRJPJ-HNNXBMFYSA-N
MW311.43 g/mol
LogP4.11
Rot. Bonds3

About (4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747748) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is (4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747748
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name(4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)CCNC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1C
InChIInChI=1S/C19H25N3O/c1-14(2)10-11-20-19(23)22-13-16-7-4-5-8-18(16)21-12-6-9-17(21)15(22)3/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyNIWZXBQSZDRJPJ-HNNXBMFYSA-N
XLogP4.11
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-methylbutyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790254
4-(4-chlorophenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336708
(4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748546
(4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747343
N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336923
(4R)-N-cyclopentyl-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747729
N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790142
(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747680
(4S)-N-(4-chlorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747644
4-methyl-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790137
(4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747835
(4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747734

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747748) is (4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CC(C)CCNC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1C.
What is the InChIKey of (4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is NIWZXBQSZDRJPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-14(2)10-11-20-19(23)22-13-16-7-4-5-8-18(16)21-12-6-9-17(21)15(22)3/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,20,23)/t15-/m0/s1.
What are the key properties of (4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).