3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

C24H32N6O2 — CID 3688483

IUPAC3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(C(c3nnnn3CC3CCCO3)N3CCCCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C24H32N6O2/c1-16-12-18-14-20(24(31)25-21(18)13-17(16)2)22(29-9-5-3-4-6-10-29)23-26-27-28-30(23)15-19-8-7-11-32-19/h12-14,19,22H,3-11,15H2,1-2H3,(H,25,31)
InChIKeyFCCZRZGDFGNYRO-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.28
Rot. Bonds5

About 3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3688483) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID3688483
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(C(c3nnnn3CC3CCCO3)N3CCCCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C24H32N6O2/c1-16-12-18-14-20(24(31)25-21(18)13-17(16)2)22(29-9-5-3-4-6-10-29)23-26-27-28-30(23)15-19-8-7-11-32-19/h12-14,19,22H,3-11,15H2,1-2H3,(H,25,31)
InChIKeyFCCZRZGDFGNYRO-UHFFFAOYSA-N
XLogP3.28
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

6,7-dimethyl-3-[(S)-morpholin-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1148719
6,7-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1148734
8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161337
3-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148714
3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159322
6-methoxy-3-[(R)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1147983
3-[(R)-azepan-1-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149368
7-methoxy-3-[(R)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1145902
7-methyl-3-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3176485
8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1145175
7-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161119
3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148785

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3688483) is 3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(C(c3nnnn3CC3CCCO3)N3CCCCCC3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is FCCZRZGDFGNYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-16-12-18-14-20(24(31)25-21(18)13-17(16)2)22(29-9-5-3-4-6-10-29)23-26-27-28-30(23)15-19-8-7-11-32-19/h12-14,19,22H,3-11,15H2,1-2H3,(H,25,31).
What are the key properties of 3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 436.56 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3688483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).