(4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone

C21H20N2O2 — CID 157214095

IUPAC(4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone
SMILESCOc1ccc(C(=O)N2Cc3ccn(C)c3Cc3ccccc32)cc1
InChIInChI=1S/C21H20N2O2/c1-22-12-11-17-14-23(19-6-4-3-5-16(19)13-20(17)22)21(24)15-7-9-18(25-2)10-8-15/h3-12H,13-14H2,1-2H3
InChIKeyBQVPVWKIGWBYIJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.78
Rot. Bonds2

About (4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone

(4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone (PubChem CID 157214095) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone
PubChem CID157214095
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone
SMILESCOc1ccc(C(=O)N2Cc3ccn(C)c3Cc3ccccc32)cc1
InChIInChI=1S/C21H20N2O2/c1-22-12-11-17-14-23(19-6-4-3-5-16(19)13-20(17)22)21(24)15-7-9-18(25-2)10-8-15/h3-12H,13-14H2,1-2H3
InChIKeyBQVPVWKIGWBYIJ-UHFFFAOYSA-N
XLogP3.78
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone
CID 157289563
(1,7-dimethyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)-phenylmethanone
CID 160801728
4-(4-methoxybenzoyl)-1-methyl-3H-quinoxalin-2-one
CID 110669554
(4-methoxyphenyl)-(11-phenyl-6,11-dihydrobenzo[c][1]benzazepin-5-yl)methanone
CID 10431398
(4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone
CID 678601
1H-indol-5-yl-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone;(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)-(oxan-4-yl)methanone;(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)-pyrrolidin-2-ylmethanone
CID 167657647
(2-fluorophenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone;(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)-(4-methylphenyl)methanone;(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-(4-methylphenyl)methanone;methyl 4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepine-5-carbonyl)benzoate
CID 162070934
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone
CID 22405326
(4-methoxyphenyl)-phenothiazin-10-ylmethanone
CID 1237217
2,3-dihydroindol-1-yl-(3,5-dimethoxyphenyl)methanone
CID 687165
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676
(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxyphenyl)methanone
CID 110709476

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone (CID 157214095) is (4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone is COc1ccc(C(=O)N2Cc3ccn(C)c3Cc3ccccc32)cc1.
What is the InChIKey of (4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone?
The InChIKey is BQVPVWKIGWBYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-22-12-11-17-14-23(19-6-4-3-5-16(19)13-20(17)22)21(24)15-7-9-18(25-2)10-8-15/h3-12H,13-14H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone?
(4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone has a molecular weight of 332.40 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone is sourced from PubChem (CID 157214095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).