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

C29H34FN7O — CID 1148612

IUPAC3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C29H34FN7O/c1-19-16-21-18-23(29(38)31-25(21)17-20(19)2)27(28-32-33-34-37(28)22-8-4-3-5-9-22)36-14-12-35(13-15-36)26-11-7-6-10-24(26)30/h6-7,10-11,16-18,22,27H,3-5,8-9,12-15H2,1-2H3,(H,31,38)/t27-/m0/s1
InChIKeyCJQRBMVLRWJGST-MHZLTWQESA-N
MW515.64 g/mol
LogP4.69
Rot. Bonds5

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

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1148612) has the molecular formula C29H34FN7O and a molecular weight of 515.64 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID1148612
Molecular FormulaC29H34FN7O
Molecular Weight515.64 g/mol
Exact Mass515.28
IUPAC Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C29H34FN7O/c1-19-16-21-18-23(29(38)31-25(21)17-20(19)2)27(28-32-33-34-37(28)22-8-4-3-5-9-22)36-14-12-35(13-15-36)26-11-7-6-10-24(26)30/h6-7,10-11,16-18,22,27H,3-5,8-9,12-15H2,1-2H3,(H,31,38)/t27-/m0/s1
InChIKeyCJQRBMVLRWJGST-MHZLTWQESA-N
XLogP4.69
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1146811
7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161155
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3175201
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175347
3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148524
3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148619
3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148667
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1156955
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 28503374
7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551326
3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3176727
3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 23997250

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1148612) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is CJQRBMVLRWJGST-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34FN7O/c1-19-16-21-18-23(29(38)31-25(21)17-20(19)2)27(28-32-33-34-37(28)22-8-4-3-5-9-22)36-14-12-35(13-15-36)26-11-7-6-10-24(26)30/h6-7,10-11,16-18,22,27H,3-5,8-9,12-15H2,1-2H3,(H,31,38)/t27-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 515.64 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1148612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).