3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C27H31FN6O — CID 1171299

IUPAC3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C27H31FN6O/c1-18-12-21-14-22(27(35)29-25(21)13-19(18)2)16-33(15-20-8-10-23(28)11-9-20)17-26-30-31-32-34(26)24-6-4-3-5-7-24/h8-14,24H,3-7,15-17H2,1-2H3,(H,29,35)
InChIKeyYRNAGPXQIDDGKC-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.98
Rot. Bonds7

About 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171299) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID1171299
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C27H31FN6O/c1-18-12-21-14-22(27(35)29-25(21)13-19(18)2)16-33(15-20-8-10-23(28)11-9-20)17-26-30-31-32-34(26)24-6-4-3-5-7-24/h8-14,24H,3-7,15-17H2,1-2H3,(H,29,35)
InChIKeyYRNAGPXQIDDGKC-UHFFFAOYSA-N
XLogP4.98
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1171299) is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is YRNAGPXQIDDGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-18-12-21-14-22(27(35)29-25(21)13-19(18)2)16-33(15-20-8-10-23(28)11-9-20)17-26-30-31-32-34(26)24-6-4-3-5-7-24/h8-14,24H,3-7,15-17H2,1-2H3,(H,29,35).
What are the key properties of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 474.58 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).