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

C28H27FN6O — CID 1463857

IUPAC3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)cc12
InChIInChI=1S/C28H27FN6O/c1-19-8-9-20(2)27-25(19)14-23(28(36)30-27)17-34(15-21-6-4-3-5-7-21)18-26-31-32-33-35(26)16-22-10-12-24(29)13-11-22/h3-14H,15-18H2,1-2H3,(H,30,36)
InChIKeyDPSTZUFDHKVVPY-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.52
Rot. Bonds8

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

3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1463857) has the molecular formula C28H27FN6O and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID1463857
Molecular FormulaC28H27FN6O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Name3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)cc12
InChIInChI=1S/C28H27FN6O/c1-19-8-9-20(2)27-25(19)14-23(28(36)30-27)17-34(15-21-6-4-3-5-7-21)18-26-31-32-33-35(26)16-22-10-12-24(29)13-11-22/h3-14H,15-18H2,1-2H3,(H,30,36)
InChIKeyDPSTZUFDHKVVPY-UHFFFAOYSA-N
XLogP4.52
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1171252
3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1464227
3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1463855
3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1171251
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463929
3-[[benzyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1171040
3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464269
3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1171148
3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1464228
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170825
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3200499
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 646473

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1463857) is 3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)cc12.
What is the InChIKey of 3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is DPSTZUFDHKVVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O/c1-19-8-9-20(2)27-25(19)14-23(28(36)30-27)17-34(15-21-6-4-3-5-7-21)18-26-31-32-33-35(26)16-22-10-12-24(29)13-11-22/h3-14H,15-18H2,1-2H3,(H,30,36).
What are the key properties of 3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 482.56 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1463857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).