7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one

C27H35N3O3 — CID 56599011

IUPAC7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one
SMILESCC(C)Oc1ccccc1N1CCCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1
InChIInChI=1S/C27H35N3O3/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/h3-4,8-13,20-21H,5-7,14-19H2,1-2H3,(H,28,31)
InChIKeyOKJIXAFKUUQQCX-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.69
Rot. Bonds9

About 7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one

7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one (PubChem CID 56599011) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one
PubChem CID56599011
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one
SMILESCC(C)Oc1ccccc1N1CCCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1
InChIInChI=1S/C27H35N3O3/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/h3-4,8-13,20-21H,5-7,14-19H2,1-2H3,(H,28,31)
InChIKeyOKJIXAFKUUQQCX-UHFFFAOYSA-N
XLogP4.69
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.69
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-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one with MolForge

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Related Compounds

7-[4-[4-(2-ethoxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one
CID 66633584
7-(4-pyrrolidin-1-ylbutoxy)-1H-quinolin-2-one
CID 175845391
7-[4-[4-[2-[(Z)-prop-1-enyl]phenyl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 135231666
7-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 10812321
7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one
CID 172693991
2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde
CID 126748195
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide
CID 141457591
7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 169434962
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one
CID 102602660
7-(5-methylhexoxy)-1H-quinolin-2-one
CID 137474488
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;cyclohexylmethylcarbamic acid
CID 71295456

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one (CID 56599011) is 7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one is CC(C)Oc1ccccc1N1CCCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1.
What is the InChIKey of 7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one?
The InChIKey is OKJIXAFKUUQQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/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/h3-4,8-13,20-21H,5-7,14-19H2,1-2H3,(H,28,31).
What are the key properties of 7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one?
7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one has a molecular weight of 449.60 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one is sourced from PubChem (CID 56599011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).