3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one

C27H31FN6O — CID 1438884

IUPAC3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1
InChIInChI=1S/C27H31FN6O/c1-3-24(26-30-31-32-34(26)16-19-11-13-22(28)14-12-19)33(23-9-4-5-10-23)17-21-15-20-8-6-7-18(2)25(20)29-27(21)35/h6-8,11-15,23-24H,3-5,9-10,16-17H2,1-2H3,(H,29,35)/t24-/m0/s1
InChIKeyPPTPWRPATWURQK-DEOSSOPVSA-N
MW474.58 g/mol
LogP4.91
Rot. Bonds8

About 3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1438884) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is 3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID1438884
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1
InChIInChI=1S/C27H31FN6O/c1-3-24(26-30-31-32-34(26)16-19-11-13-22(28)14-12-19)33(23-9-4-5-10-23)17-21-15-20-8-6-7-18(2)25(20)29-27(21)35/h6-8,11-15,23-24H,3-5,9-10,16-17H2,1-2H3,(H,29,35)/t24-/m0/s1
InChIKeyPPTPWRPATWURQK-DEOSSOPVSA-N
XLogP4.91
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204662
3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3200016
3-[[cyclohexyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204674
3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199449
3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 1438913
3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204694
7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1438961
3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3199665
3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204709
3-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 124899445
3-[[cyclopentyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199337
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 1158470

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one (CID 1438884) is 3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one is CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1.
What is the InChIKey of 3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is PPTPWRPATWURQK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-3-24(26-30-31-32-34(26)16-19-11-13-22(28)14-12-19)33(23-9-4-5-10-23)17-21-15-20-8-6-7-18(2)25(20)29-27(21)35/h6-8,11-15,23-24H,3-5,9-10,16-17H2,1-2H3,(H,29,35)/t24-/m0/s1.
What are the key properties of 3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 474.58 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopentyl-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1438884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).