3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

C25H27FN6O — CID 3455259

IUPAC3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C25H27FN6O/c1-17-6-9-19-15-21(25(33)27-22(19)14-17)23(31-12-4-2-3-5-13-31)24-28-29-30-32(24)16-18-7-10-20(26)11-8-18/h6-11,14-15,23H,2-5,12-13,16H2,1H3,(H,27,33)
InChIKeyGZINXDLVQPRABK-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.98
Rot. Bonds5

About 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3455259) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3455259
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C25H27FN6O/c1-17-6-9-19-15-21(25(33)27-22(19)14-17)23(31-12-4-2-3-5-13-31)24-28-29-30-32(24)16-18-7-10-20(26)11-8-18/h6-11,14-15,23H,2-5,12-13,16H2,1H3,(H,27,33)
InChIKeyGZINXDLVQPRABK-UHFFFAOYSA-N
XLogP3.98
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-7-methyl-1H-quinolin-2-one
CID 3182662
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1158081
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158806
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3182480
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1157034
3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182488
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
CID 3183228
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 1158470
3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160310
3-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3176475
3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1157663
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3183143

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 3455259) is 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is GZINXDLVQPRABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-17-6-9-19-15-21(25(33)27-22(19)14-17)23(31-12-4-2-3-5-13-31)24-28-29-30-32(24)16-18-7-10-20(26)11-8-18/h6-11,14-15,23H,2-5,12-13,16H2,1H3,(H,27,33).
What are the key properties of 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 446.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3455259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).