7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one

C29H34FN3O3 — CID 44628244

IUPAC7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OC[C@H]3CCCC[C@@H]3CN3CCC(c4noc5cc(F)ccc45)CC3)cc2N1
InChIInChI=1S/C29H34FN3O3/c30-23-7-9-25-27(15-23)36-32-29(25)20-11-13-33(14-12-20)17-21-3-1-2-4-22(21)18-35-24-8-5-19-6-10-28(34)31-26(19)16-24/h5,7-9,15-16,20-22H,1-4,6,10-14,17-18H2,(H,31,34)/t21-,22-/m1/s1
InChIKeyBREJFWIOZOIODP-FGZHOGPDSA-N
MW491.61 g/mol
LogP5.92
Rot. Bonds6

About 7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one

7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 44628244) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is 7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID44628244
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC Name7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OC[C@H]3CCCC[C@@H]3CN3CCC(c4noc5cc(F)ccc45)CC3)cc2N1
InChIInChI=1S/C29H34FN3O3/c30-23-7-9-25-27(15-23)36-32-29(25)20-11-13-33(14-12-20)17-21-3-1-2-4-22(21)18-35-24-8-5-19-6-10-28(34)31-26(19)16-24/h5,7-9,15-16,20-22H,1-4,6,10-14,17-18H2,(H,31,34)/t21-,22-/m1/s1
InChIKeyBREJFWIOZOIODP-FGZHOGPDSA-N
XLogP5.92
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one (CID 44628244) is 7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OC[C@H]3CCCC[C@@H]3CN3CCC(c4noc5cc(F)ccc45)CC3)cc2N1.
What is the InChIKey of 7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BREJFWIOZOIODP-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H34FN3O3/c30-23-7-9-25-27(15-23)36-32-29(25)20-11-13-33(14-12-20)17-21-3-1-2-4-22(21)18-35-24-8-5-19-6-10-28(34)31-26(19)16-24/h5,7-9,15-16,20-22H,1-4,6,10-14,17-18H2,(H,31,34)/t21-,22-/m1/s1.
What are the key properties of 7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 491.61 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 44628244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).