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

C25H27FN6O2 — CID 646154

IUPAC3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C25H27FN6O2/c1-34-20-11-8-18-14-21(25(33)27-22(18)15-20)23(31-12-4-2-3-5-13-31)24-28-29-30-32(24)16-17-6-9-19(26)10-7-17/h6-11,14-15,23H,2-5,12-13,16H2,1H3,(H,27,33)
InChIKeyFMCCCDVAOWQXOU-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.68
Rot. Bonds6

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

3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 646154) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID646154
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C25H27FN6O2/c1-34-20-11-8-18-14-21(25(33)27-22(18)15-20)23(31-12-4-2-3-5-13-31)24-28-29-30-32(24)16-17-6-9-19(26)10-7-17/h6-11,14-15,23H,2-5,12-13,16H2,1H3,(H,27,33)
InChIKeyFMCCCDVAOWQXOU-UHFFFAOYSA-N
XLogP3.68
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 646154) is 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(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-methoxy-1H-quinolin-2-one?
The InChIKey is FMCCCDVAOWQXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-34-20-11-8-18-14-21(25(33)27-22(18)15-20)23(31-12-4-2-3-5-13-31)24-28-29-30-32(24)16-17-6-9-19(26)10-7-17/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-methoxy-1H-quinolin-2-one?
3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 462.53 g/mol, XLogP of 3.68, 6 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-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 646154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).