(5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone

C27H30N2O — CID 3797130

IUPAC(5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone
SMILESCC1CC2(CCCCCC2)N(C(=O)c2ccc3ccccc3n2)Cc2ccccc21
InChIInChI=1S/C27H30N2O/c1-20-18-27(16-8-2-3-9-17-27)29(19-22-11-4-6-12-23(20)22)26(30)25-15-14-21-10-5-7-13-24(21)28-25/h4-7,10-15,20H,2-3,8-9,16-19H2,1H3
InChIKeyMVICOWHOUSKIQA-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.48
Rot. Bonds1

About (5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone

(5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone (PubChem CID 3797130) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is (5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone.

Molecular Properties

Compound Name(5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone
PubChem CID3797130
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name(5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone
SMILESCC1CC2(CCCCCC2)N(C(=O)c2ccc3ccccc3n2)Cc2ccccc21
InChIInChI=1S/C27H30N2O/c1-20-18-27(16-8-2-3-9-17-27)29(19-22-11-4-6-12-23(20)22)26(30)25-15-14-21-10-5-7-13-24(21)28-25/h4-7,10-15,20H,2-3,8-9,16-19H2,1H3
InChIKeyMVICOWHOUSKIQA-UHFFFAOYSA-N
XLogP6.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone with MolForge

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Related Compounds

1-[(5R)-5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl]ethanone
CID 704377
(5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclopentane]-2-yl)-morpholin-4-ylmethanone
CID 3714114
[(5R)-1-methyl-1,9-diazaspiro[4.5]decan-9-yl]-quinolin-2-ylmethanone
CID 97393407
1-[(4R)-4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl]ethanone
CID 1281764
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-quinolin-2-ylmethanone
CID 40744893
(6S)-1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one
CID 97495371
1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140700
(2-methyl-1,3-thiazolidin-3-yl)-quinolin-2-ylmethanone
CID 122331673
(3S,6S)-6-methyl-1-(quinoline-2-carbonyl)piperidine-3-carboxamide
CID 95151470
[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 171530362
[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone
CID 124869990

Frequently Asked Questions

What is the IUPAC name of (5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone?
The IUPAC name of (5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone (CID 3797130) is (5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone.
What is the SMILES notation for (5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone?
The canonical SMILES for (5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone is CC1CC2(CCCCCC2)N(C(=O)c2ccc3ccccc3n2)Cc2ccccc21.
What is the InChIKey of (5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone?
The InChIKey is MVICOWHOUSKIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c1-20-18-27(16-8-2-3-9-17-27)29(19-22-11-4-6-12-23(20)22)26(30)25-15-14-21-10-5-7-13-24(21)28-25/h4-7,10-15,20H,2-3,8-9,16-19H2,1H3.
What are the key properties of (5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone?
(5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone has a molecular weight of 398.55 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cycloheptane]-2-yl)-quinolin-2-ylmethanone is sourced from PubChem (CID 3797130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).