4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one

C16H18FN3O2 — CID 172632606

IUPAC4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cccc(C#CCO[C@@H]3CCNC[C@H]3F)c21
InChIInChI=1S/C16H18FN3O2/c1-20-15-11(4-2-6-13(15)19-16(20)21)5-3-9-22-14-7-8-18-10-12(14)17/h2,4,6,12,14,18H,7-10H2,1H3,(H,19,21)/t12-,14-/m1/s1
InChIKeyVJNYGOIAVQKJJG-TZMCWYRMSA-N
MW303.34 g/mol
LogP0.93
Rot. Bonds2

About 4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one

4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one (PubChem CID 172632606) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one
PubChem CID172632606
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cccc(C#CCO[C@@H]3CCNC[C@H]3F)c21
InChIInChI=1S/C16H18FN3O2/c1-20-15-11(4-2-6-13(15)19-16(20)21)5-3-9-22-14-7-8-18-10-12(14)17/h2,4,6,12,14,18H,7-10H2,1H3,(H,19,21)/t12-,14-/m1/s1
InChIKeyVJNYGOIAVQKJJG-TZMCWYRMSA-N
XLogP0.93
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-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

Related Compounds

(5R)-5,6-Dihydro-5-(propylamino)-4H-imidazo(4,5,1-ij)quinolin-2(1H)-one
CID 132955
5-(Dipropylamino)-5,6-dihydro-4H-imidazo-(5,1ij)quinolin-2(1H)-one
CID 131559
5-Fluoro-6-methyl-1-[1-(tetrahydropyran-4-yl)-piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 16071018
6-Methyl-1-[1-(tetrahydropyran-4-yl)-piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 16123945
10-(Dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride
CID 19919322
Gsk 1034702
CID 16038386
(10R)-10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrobromide
CID 10473297
4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 10760942
10-[Butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 15745011
4-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-prop-1-ynyl}-1,3-dihydro-benzoimidazol-2-one
CID 44272930
5-(3-(4-(4-fluorobenzylidene)piperidin-1-yl)prop-1-ynyl)-1H-benzo[d]imidazol-2(3H)-one
CID 44272970
10-(Propylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride
CID 49860154

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one (CID 172632606) is 4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cccc(C#CCO[C@@H]3CCNC[C@H]3F)c21.
What is the InChIKey of 4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is VJNYGOIAVQKJJG-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-20-15-11(4-2-6-13(15)19-16(20)21)5-3-9-22-14-7-8-18-10-12(14)17/h2,4,6,12,14,18H,7-10H2,1H3,(H,19,21)/t12-,14-/m1/s1.
What are the key properties of 4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one?
4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 303.34 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 172632606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).