3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C26H29FN6O3 — CID 652834

IUPAC3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C26H29FN6O3/c1-35-22-14-18-13-20(26(34)28-21(18)15-23(22)36-2)24(32-11-5-3-4-6-12-32)25-29-30-31-33(25)16-17-7-9-19(27)10-8-17/h7-10,13-15,24H,3-6,11-12,16H2,1-2H3,(H,28,34)
InChIKeyCLUIEZZJGGDIBJ-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.68
Rot. Bonds7

About 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 652834) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID652834
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC Name3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C26H29FN6O3/c1-35-22-14-18-13-20(26(34)28-21(18)15-23(22)36-2)24(32-11-5-3-4-6-12-32)25-29-30-31-33(25)16-17-7-9-19(27)10-8-17/h7-10,13-15,24H,3-6,11-12,16H2,1-2H3,(H,28,34)
InChIKeyCLUIEZZJGGDIBJ-UHFFFAOYSA-N
XLogP3.68
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-((4-Cyclohexylpiperazin-1-yl)(1-phenethyl-1H-tetrazol-5-yl)methyl)-6-methoxyquinolin-2(1H)-one
CID 3195790
6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 3195792
Asn04421891
CID 3187704
3-[(Cyclohexyl-methyl-amino)-(1-cyclohexyl-1H-tetrazol-5-yl)-methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 644405
7-{[[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-(3-hydroxy-propyl)-amino]-methyl}-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 644510
7-{(4-Methyl-piperidin-1-yl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 645517
8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 645675
3-{Azepan-1-yl-[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-methyl}-7-methoxy-1H-quinolin-2-one
CID 645819
3-{Azepan-1-yl-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-methyl}-7-methoxy-1H-quinolin-2-one
CID 646154
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)-methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 646601
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dihydro-indol-1-yl)-methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 647043
3-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-ethyl-piperazin-1-yl)-methyl]-6-ethoxy-1H-quinolin-2-one
CID 647311

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 652834) is 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is CLUIEZZJGGDIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-35-22-14-18-13-20(26(34)28-21(18)15-23(22)36-2)24(32-11-5-3-4-6-12-32)25-29-30-31-33(25)16-17-7-9-19(27)10-8-17/h7-10,13-15,24H,3-6,11-12,16H2,1-2H3,(H,28,34).
What are the key properties of 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 492.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 652834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).