3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

C25H34N6O — CID 3175368

IUPAC3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCC1=CC(=C2C(=C1)C=C(C(=O)N2)C(C3=NN=NN3C4CCCCC4)N5CCCCCC5)C
InChIInChI=1S/C25H34N6O/c1-17-14-18(2)22-19(15-17)16-21(25(32)26-22)23(30-12-8-3-4-9-13-30)24-27-28-29-31(24)20-10-6-5-7-11-20/h14-16,20,23H,3-13H2,1-2H3,(H,26,32)
InChIKeyBUCUPSWNFSOEJK-UHFFFAOYSA-N
MW434.60 g/mol
LogP4.20
Rot. Bonds4

About 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3175368) has the molecular formula C25H34N6O and a molecular weight of 434.60 g/mol. Its IUPAC name is 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID3175368
Molecular FormulaC25H34N6O
Molecular Weight434.60 g/mol
Exact Mass434.28
IUPAC Name3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCC1=CC(=C2C(=C1)C=C(C(=O)N2)C(C3=NN=NN3C4CCCCC4)N5CCCCCC5)C
InChIInChI=1S/C25H34N6O/c1-17-14-18(2)22-19(15-17)16-21(25(32)26-22)23(30-12-8-3-4-9-13-30)24-27-28-29-31(24)20-10-6-5-7-11-20/h14-16,20,23H,3-13H2,1-2H3,(H,26,32)
InChIKeyBUCUPSWNFSOEJK-UHFFFAOYSA-N
XLogP4.20
TPSA75.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity684

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3175368) is 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is CC1=CC(=C2C(=C1)C=C(C(=O)N2)C(C3=NN=NN3C4CCCCC4)N5CCCCCC5)C.
What is the InChIKey of 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is BUCUPSWNFSOEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-17-14-18(2)22-19(15-17)16-21(25(32)26-22)23(30-12-8-3-4-9-13-30)24-27-28-29-31(24)20-10-6-5-7-11-20/h14-16,20,23H,3-13H2,1-2H3,(H,26,32).
What are the key properties of 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 434.60 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3175368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).