2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

C27H31N3O3S — CID 983965

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)N3CCCCCC3)nc3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H31N3O3S/c1-27(2)14-21-25(22(31)15-27)24(18-8-10-19(33-3)11-9-18)20(16-28)26(29-21)34-17-23(32)30-12-6-4-5-7-13-30/h8-11H,4-7,12-15,17H2,1-3H3
InChIKeyFTBHMFUAPSIOBF-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.28
Rot. Bonds5

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 983965) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
PubChem CID983965
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)N3CCCCCC3)nc3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H31N3O3S/c1-27(2)14-21-25(22(31)15-27)24(18-8-10-19(33-3)11-9-18)20(16-28)26(29-21)34-17-23(32)30-12-6-4-5-7-13-30/h8-11H,4-7,12-15,17H2,1-3H3
InChIKeyFTBHMFUAPSIOBF-UHFFFAOYSA-N
XLogP5.28
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (CID 983965) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is COc1ccc(-c2c(C#N)c(SCC(=O)N3CCCCCC3)nc3c2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is FTBHMFUAPSIOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-27(2)14-21-25(22(31)15-27)24(18-8-10-19(33-3)11-9-18)20(16-28)26(29-21)34-17-23(32)30-12-6-4-5-7-13-30/h8-11H,4-7,12-15,17H2,1-3H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 477.63 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 983965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).