1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one

C26H28ClNO2 — CID 143455857

IUPAC1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one
SMILESCCCC(=O)CC1CC(c2cccc(C)c2OC)c2cc(Cl)ccc2-n2cccc21
InChIInChI=1S/C26H28ClNO2/c1-4-7-20(29)14-18-15-22(21-9-5-8-17(2)26(21)30-3)23-16-19(27)11-12-25(23)28-13-6-10-24(18)28/h5-6,8-13,16,18,22H,4,7,14-15H2,1-3H3
InChIKeySEQVKWFCUCRDEK-UHFFFAOYSA-N
MW421.97 g/mol
LogP6.83
Rot. Bonds6

About 1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one

1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one (PubChem CID 143455857) has the molecular formula C26H28ClNO2 and a molecular weight of 421.97 g/mol. Its IUPAC name is 1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one.

Molecular Properties

Compound Name1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one
PubChem CID143455857
Molecular FormulaC26H28ClNO2
Molecular Weight421.97 g/mol
Exact Mass421.18
IUPAC Name1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one
SMILESCCCC(=O)CC1CC(c2cccc(C)c2OC)c2cc(Cl)ccc2-n2cccc21
InChIInChI=1S/C26H28ClNO2/c1-4-7-20(29)14-18-15-22(21-9-5-8-17(2)26(21)30-3)23-16-19(27)11-12-25(23)28-13-6-10-24(18)28/h5-6,8-13,16,18,22H,4,7,14-15H2,1-3H3
InChIKeySEQVKWFCUCRDEK-UHFFFAOYSA-N
XLogP6.83
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one with MolForge

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Related Compounds

ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate
CID 68917169
cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 86632729
ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate
CID 68920929
2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol
CID 143456046
(4R,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-4-carboxylic acid
CID 68919037
2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate
CID 76603203
1-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]cyclopropane-1-carboxylic acid
CID 68918855
methyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68922491
4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 76602823
3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one
CID 143456308
3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid
CID 68920073
2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid
CID 86632707

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one?
The IUPAC name of 1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one (CID 143455857) is 1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one.
What is the SMILES notation for 1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one?
The canonical SMILES for 1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one is CCCC(=O)CC1CC(c2cccc(C)c2OC)c2cc(Cl)ccc2-n2cccc21.
What is the InChIKey of 1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one?
The InChIKey is SEQVKWFCUCRDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO2/c1-4-7-20(29)14-18-15-22(21-9-5-8-17(2)26(21)30-3)23-16-19(27)11-12-25(23)28-13-6-10-24(18)28/h5-6,8-13,16,18,22H,4,7,14-15H2,1-3H3.
What are the key properties of 1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one?
1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one has a molecular weight of 421.97 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one is sourced from PubChem (CID 143455857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).