N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C19H19N3O2 — CID 46336923

IUPACN-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC1c2cccn2-c2ccccc2CN1C(=O)NCc1ccco1
InChIInChI=1S/C19H19N3O2/c1-14-17-9-4-10-21(17)18-8-3-2-6-15(18)13-22(14)19(23)20-12-16-7-5-11-24-16/h2-11,14H,12-13H2,1H3,(H,20,23)
InChIKeyNQBSAZKXXMTOGH-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.86
Rot. Bonds2

About N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46336923) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46336923
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC NameN-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC1c2cccn2-c2ccccc2CN1C(=O)NCc1ccco1
InChIInChI=1S/C19H19N3O2/c1-14-17-9-4-10-21(17)18-8-3-2-6-15(18)13-22(14)19(23)20-12-16-7-5-11-24-16/h2-11,14H,12-13H2,1H3,(H,20,23)
InChIKeyNQBSAZKXXMTOGH-UHFFFAOYSA-N
XLogP3.86
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-N-(furan-2-ylmethyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747843
N-(furan-2-ylmethyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337268
(4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748291
(4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747748
(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
N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790187
(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
N-(3-methylbutyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790254
(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 N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46336923) is N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CC1c2cccn2-c2ccccc2CN1C(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is NQBSAZKXXMTOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-14-17-9-4-10-21(17)18-8-3-2-6-15(18)13-22(14)19(23)20-12-16-7-5-11-24-16/h2-11,14H,12-13H2,1H3,(H,20,23).
What are the key properties of N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46336923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).