3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C30H30ClFN6O — CID 3200881

IUPAC3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1Cl)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C30H30ClFN6O/c1-4-27(29-34-35-36-38(29)16-21-9-11-25(32)12-10-21)37(17-22-7-5-6-8-26(22)31)18-24-15-23-14-19(2)13-20(3)28(23)33-30(24)39/h5-15,27H,4,16-18H2,1-3H3,(H,33,39)
InChIKeySLFXWKRQTIINTJ-UHFFFAOYSA-N
MW545.06 g/mol
LogP6.13
Rot. Bonds9

About 3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3200881) has the molecular formula C30H30ClFN6O and a molecular weight of 545.06 g/mol. Its IUPAC name is 3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID3200881
Molecular FormulaC30H30ClFN6O
Molecular Weight545.06 g/mol
Exact Mass544.22
IUPAC Name3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1Cl)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C30H30ClFN6O/c1-4-27(29-34-35-36-38(29)16-21-9-11-25(32)12-10-21)37(17-22-7-5-6-8-26(22)31)18-24-15-23-14-19(2)13-20(3)28(23)33-30(24)39/h5-15,27H,4,16-18H2,1-3H3,(H,33,39)
InChIKeySLFXWKRQTIINTJ-UHFFFAOYSA-N
XLogP6.13
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.06
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3200881) is 3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1Cl)Cc1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is SLFXWKRQTIINTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O/c1-4-27(29-34-35-36-38(29)16-21-9-11-25(32)12-10-21)37(17-22-7-5-6-8-26(22)31)18-24-15-23-14-19(2)13-20(3)28(23)33-30(24)39/h5-15,27H,4,16-18H2,1-3H3,(H,33,39).
What are the key properties of 3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 545.06 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chlorophenyl)methyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3200881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).