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

C28H27FN6O — CID 1171331

IUPAC3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C28H27FN6O/c1-19-12-23-14-24(28(36)30-26(23)13-20(19)2)17-34(15-22-8-10-25(29)11-9-22)18-27-31-32-33-35(27)16-21-6-4-3-5-7-21/h3-14H,15-18H2,1-2H3,(H,30,36)
InChIKeyHVJJXTSBAQNNEB-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.52
Rot. Bonds8

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

3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171331) has the molecular formula C28H27FN6O and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID1171331
Molecular FormulaC28H27FN6O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Name3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C28H27FN6O/c1-19-12-23-14-24(28(36)30-26(23)13-20(19)2)17-34(15-22-8-10-25(29)11-9-22)18-27-31-32-33-35(27)16-21-6-4-3-5-7-21/h3-14H,15-18H2,1-2H3,(H,30,36)
InChIKeyHVJJXTSBAQNNEB-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1171331) is 3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is HVJJXTSBAQNNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O/c1-19-12-23-14-24(28(36)30-26(23)13-20(19)2)17-34(15-22-8-10-25(29)11-9-22)18-27-31-32-33-35(27)16-21-6-4-3-5-7-21/h3-14H,15-18H2,1-2H3,(H,30,36).
What are the key properties of 3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-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-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).