3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

C29H29FN6O — CID 1463929

IUPAC3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1C
InChIInChI=1S/C29H29FN6O/c1-20-8-11-24-16-25(29(37)31-28(24)21(20)2)18-35(15-14-22-6-4-3-5-7-22)19-27-32-33-34-36(27)17-23-9-12-26(30)13-10-23/h3-13,16H,14-15,17-19H2,1-2H3,(H,31,37)
InChIKeyBUYXWXGGMMCYSB-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.56
Rot. Bonds9

About 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1463929) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID1463929
Molecular FormulaC29H29FN6O
Molecular Weight496.59 g/mol
Exact Mass496.24
IUPAC Name3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1C
InChIInChI=1S/C29H29FN6O/c1-20-8-11-24-16-25(29(37)31-28(24)21(20)2)18-35(15-14-22-6-4-3-5-7-22)19-27-32-33-34-36(27)17-23-9-12-26(30)13-10-23/h3-13,16H,14-15,17-19H2,1-2H3,(H,31,37)
InChIKeyBUYXWXGGMMCYSB-UHFFFAOYSA-N
XLogP4.56
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1171040
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463902
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1464083
ethyl 2-[5-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-phenylethyl)amino]methyl]tetrazol-1-yl]acetate
CID 1171065
3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1463857
3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1171251
3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3199992
3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1464227
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171664
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200468
3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171457
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170825

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1463929) is 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1C.
What is the InChIKey of 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is BUYXWXGGMMCYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c1-20-8-11-24-16-25(29(37)31-28(24)21(20)2)18-35(15-14-22-6-4-3-5-7-22)19-27-32-33-34-36(27)17-23-9-12-26(30)13-10-23/h3-13,16H,14-15,17-19H2,1-2H3,(H,31,37).
What are the key properties of 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 496.59 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1463929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).