N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide

C22H22FN3O — CID 142512275

IUPACN-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2c([nH]1)-c1ccc(F)cc1N(C)CC2
InChIInChI=1S/C22H22FN3O/c1-13-5-4-6-14(2)20(13)25-22(27)18-11-15-9-10-26(3)19-12-16(23)7-8-17(19)21(15)24-18/h4-8,11-12,24H,9-10H2,1-3H3,(H,25,27)
InChIKeyMPQLNOPAUKOJOA-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.68
Rot. Bonds2

About N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide

N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 142512275) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide
PubChem CID142512275
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC NameN-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2c([nH]1)-c1ccc(F)cc1N(C)CC2
InChIInChI=1S/C22H22FN3O/c1-13-5-4-6-14(2)20(13)25-22(27)18-11-15-9-10-26(3)19-12-16(23)7-8-17(19)21(15)24-18/h4-8,11-12,24H,9-10H2,1-3H3,(H,25,27)
InChIKeyMPQLNOPAUKOJOA-UHFFFAOYSA-N
XLogP4.68
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-fluoro-N-(2-fluorophenyl)-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 142512349
N-(2,6-dimethylphenyl)-6-methyl-1H-indole-2-carboxamide
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2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 16771478
8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 142512091
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CID 17442022
N-(2,6-dimethylphenyl)-5-(4-fluoroanilino)pyridine-3-carboxamide
CID 109243122
4-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbenzoic acid
CID 103496467
N-(2,6-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053559
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CID 104607109
N-(2,5-difluorophenyl)-N'-(2,6-dimethylphenyl)oxamide
CID 108532429
N-(2,6-dimethylphenyl)-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
CID 110857573
N-(2,6-dimethylphenyl)-4-(2-oxoimidazolidin-1-yl)benzamide
CID 110857589

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide (CID 142512275) is N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(C)c1NC(=O)c1cc2c([nH]1)-c1ccc(F)cc1N(C)CC2.
What is the InChIKey of N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is MPQLNOPAUKOJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-13-5-4-6-14(2)20(13)25-22(27)18-11-15-9-10-26(3)19-12-16(23)7-8-17(19)21(15)24-18/h4-8,11-12,24H,9-10H2,1-3H3,(H,25,27).
What are the key properties of N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide?
N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 142512275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).