3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

C27H32N6O2 — CID 1158218

IUPAC3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCCCCC2)cc1
InChIInChI=1S/C27H32N6O2/c1-18-8-11-21-16-23(27(34)28-24(21)19(18)2)25(32-14-6-4-5-7-15-32)26-29-30-31-33(26)17-20-9-12-22(35-3)13-10-20/h8-13,16,25H,4-7,14-15,17H2,1-3H3,(H,28,34)/t25-/m1/s1
InChIKeyUOQFRCOAOCRHGA-RUZDIDTESA-N
MW472.59 g/mol
LogP4.15
Rot. Bonds6

About 3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1158218) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID1158218
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCCCCC2)cc1
InChIInChI=1S/C27H32N6O2/c1-18-8-11-21-16-23(27(34)28-24(21)19(18)2)25(32-14-6-4-5-7-15-32)26-29-30-31-33(26)17-20-9-12-22(35-3)13-10-20/h8-13,16,25H,4-7,14-15,17H2,1-3H3,(H,28,34)/t25-/m1/s1
InChIKeyUOQFRCOAOCRHGA-RUZDIDTESA-N
XLogP4.15
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158184
3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 40614338
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3182824
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3183143
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-7-methyl-1H-quinolin-2-one
CID 3182662
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159678
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159666
3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3182735
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3182743
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159182
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145343
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 649406

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1158218) is 3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCCCCC2)cc1.
What is the InChIKey of 3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is UOQFRCOAOCRHGA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N6O2/c1-18-8-11-21-16-23(27(34)28-24(21)19(18)2)25(32-14-6-4-5-7-15-32)26-29-30-31-33(26)17-20-9-12-22(35-3)13-10-20/h8-13,16,25H,4-7,14-15,17H2,1-3H3,(H,28,34)/t25-/m1/s1.
What are the key properties of 3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?
3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 472.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1158218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).