3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide

C21H23F2N3O2 — CID 156847716

IUPAC3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide
SMILESCn1c(C(=O)Nc2ccc(F)c(F)c2)c2c(c1C1CC1)C(=O)NC(C)(C)CC2
InChIInChI=1S/C21H23F2N3O2/c1-21(2)9-8-13-16(19(27)25-21)17(11-4-5-11)26(3)18(13)20(28)24-12-6-7-14(22)15(23)10-12/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyWEYQHEUQJQPSHE-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.89
Rot. Bonds3

About 3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide

3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide (PubChem CID 156847716) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide
PubChem CID156847716
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide
SMILESCn1c(C(=O)Nc2ccc(F)c(F)c2)c2c(c1C1CC1)C(=O)NC(C)(C)CC2
InChIInChI=1S/C21H23F2N3O2/c1-21(2)9-8-13-16(19(27)25-21)17(11-4-5-11)26(3)18(13)20(28)24-12-6-7-14(22)15(23)10-12/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyWEYQHEUQJQPSHE-UHFFFAOYSA-N
XLogP3.89
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-(3,4-difluorophenyl)-4-fluoro-1-N-(1-methylcyclobutyl)benzene-1,3-dicarboxamide
CID 76900732
8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
CID 175091718
(3S)-N-(3,4-difluorophenyl)-3-(2-hydroxypropan-2-yl)-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;sulfane
CID 159999207
N-(3,4-difluorophenyl)-2-methyl-7-oxoazepane-2-carboxamide
CID 110196340
5-acetyl-N-(3,4-difluorophenyl)-2-fluorobenzamide
CID 118684023
(3S)-N-(3,4-difluorophenyl)-1-imino-3,7-dimethyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;methane;sulfane
CID 157465427
1-N-(3,4-difluorophenyl)-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109043255
4-N-tert-butyl-1-N-(3,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 48846340
N-(3,4-difluorophenyl)-4-fluoro-3-(1-methylcyclobutyl)sulfanylbenzamide
CID 145095071
(3R)-N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608823
(3R)-N-(3,4-difluorophenyl)-3-ethyl-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838934
N-(3,4-difluorophenyl)-1H-pyrrole-3-carboxamide
CID 110691221

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide?
The IUPAC name of 3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide (CID 156847716) is 3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide is Cn1c(C(=O)Nc2ccc(F)c(F)c2)c2c(c1C1CC1)C(=O)NC(C)(C)CC2.
What is the InChIKey of 3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide?
The InChIKey is WEYQHEUQJQPSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-21(2)9-8-13-16(19(27)25-21)17(11-4-5-11)26(3)18(13)20(28)24-12-6-7-14(22)15(23)10-12/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide?
3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide has a molecular weight of 387.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(3,4-difluorophenyl)-2,6,6-trimethyl-4-oxo-7,8-dihydro-5H-pyrrolo[3,4-c]azepine-1-carboxamide is sourced from PubChem (CID 156847716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).