3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C28H27FN6O — CID 3200605

IUPAC3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3CCc3ccccc3)cc2c1
InChIInChI=1S/C28H27FN6O/c1-20-7-12-26-23(15-20)16-24(28(36)30-26)18-34(17-22-8-10-25(29)11-9-22)19-27-31-32-33-35(27)14-13-21-5-3-2-4-6-21/h2-12,15-16H,13-14,17-19H2,1H3,(H,30,36)
InChIKeyRYANBXCQZJXFSA-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.41
Rot. Bonds9

About 3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3200605) has the molecular formula C28H27FN6O and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3200605
Molecular FormulaC28H27FN6O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Name3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3CCc3ccccc3)cc2c1
InChIInChI=1S/C28H27FN6O/c1-20-7-12-26-23(15-20)16-24(28(36)30-26)18-34(17-22-8-10-25(29)11-9-22)19-27-31-32-33-35(27)14-13-21-5-3-2-4-6-21/h2-12,15-16H,13-14,17-19H2,1H3,(H,30,36)
InChIKeyRYANBXCQZJXFSA-UHFFFAOYSA-N
XLogP4.41
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170636
3-[[(4-methoxyphenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464033
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200650
7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3200603
3-[[furan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464052
3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170556
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170825
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464082
3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200486
3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464269
3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1463855
6-ethoxy-3-[[2-phenylethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3200642

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3200605) is 3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3CCc3ccccc3)cc2c1.
What is the InChIKey of 3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is RYANBXCQZJXFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O/c1-20-7-12-26-23(15-20)16-24(28(36)30-26)18-34(17-22-8-10-25(29)11-9-22)19-27-31-32-33-35(27)14-13-21-5-3-2-4-6-21/h2-12,15-16H,13-14,17-19H2,1H3,(H,30,36).
What are the key properties of 3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 482.56 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3200605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).