7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C27H39N3O3 — CID 68631748

IUPAC7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)OC1CC=CC=C1N1CCCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIInChI=1S/C27H39N3O3/c1-21(2)33-26-9-4-3-8-25(26)30-16-7-15-29(17-18-30)14-5-6-19-32-23-12-10-22-11-13-27(31)28-24(22)20-23/h3-4,8,10,12,20-21,26H,5-7,9,11,13-19H2,1-2H3,(H,28,31)
InChIKeyAAMRTJVIDOCCSU-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.38
Rot. Bonds9

About 7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 68631748) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID68631748
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)OC1CC=CC=C1N1CCCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIInChI=1S/C27H39N3O3/c1-21(2)33-26-9-4-3-8-25(26)30-16-7-15-29(17-18-30)14-5-6-19-32-23-12-10-22-11-13-27(31)28-24(22)20-23/h3-4,8,10,12,20-21,26H,5-7,9,11,13-19H2,1-2H3,(H,28,31)
InChIKeyAAMRTJVIDOCCSU-UHFFFAOYSA-N
XLogP4.38
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66633428
7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10598609
7-[4-[4-(3-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66559778
7-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 12899489
7-[3-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 56597937
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
7-[4-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 134443286
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026
7-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171647773
7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene
CID 143209873
acetic acid;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11577060
3-methyl-2-[[2-[2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]butanoic acid
CID 68570533

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 68631748) is 7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is CC(C)OC1CC=CC=C1N1CCCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.
What is the InChIKey of 7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is AAMRTJVIDOCCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-21(2)33-26-9-4-3-8-25(26)30-16-7-15-29(17-18-30)14-5-6-19-32-23-12-10-22-11-13-27(31)28-24(22)20-23/h3-4,8,10,12,20-21,26H,5-7,9,11,13-19H2,1-2H3,(H,28,31).
What are the key properties of 7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 453.63 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 68631748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).