(3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

C15H17ClFN3O2 — CID 120963737

IUPAC(3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCN1C(=O)N[C@@H]2CN(C(=O)Cc3ccc(F)cc3Cl)CC[C@@H]21
InChIInChI=1S/C15H17ClFN3O2/c1-19-13-4-5-20(8-12(13)18-15(19)22)14(21)6-9-2-3-10(17)7-11(9)16/h2-3,7,12-13H,4-6,8H2,1H3,(H,18,22)/t12-,13+/m1/s1
InChIKeyNSRFUHHPAVZEGE-OLZOCXBDSA-N
MW325.77 g/mol
LogP1.65
Rot. Bonds2

About (3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

(3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 120963737) has the molecular formula C15H17ClFN3O2 and a molecular weight of 325.77 g/mol. Its IUPAC name is (3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID120963737
Molecular FormulaC15H17ClFN3O2
Molecular Weight325.77 g/mol
Exact Mass325.10
IUPAC Name(3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCN1C(=O)N[C@@H]2CN(C(=O)Cc3ccc(F)cc3Cl)CC[C@@H]21
InChIInChI=1S/C15H17ClFN3O2/c1-19-13-4-5-20(8-12(13)18-15(19)22)14(21)6-9-2-3-10(17)7-11(9)16/h2-3,7,12-13H,4-6,8H2,1H3,(H,18,22)/t12-,13+/m1/s1
InChIKeyNSRFUHHPAVZEGE-OLZOCXBDSA-N
XLogP1.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

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CID 99819047
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-chloro-4-fluorophenyl)ethanone
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2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 91790650
3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
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1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
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2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
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1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride
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2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
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2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 120963737) is (3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is CN1C(=O)N[C@@H]2CN(C(=O)Cc3ccc(F)cc3Cl)CC[C@@H]21.
What is the InChIKey of (3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is NSRFUHHPAVZEGE-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17ClFN3O2/c1-19-13-4-5-20(8-12(13)18-15(19)22)14(21)6-9-2-3-10(17)7-11(9)16/h2-3,7,12-13H,4-6,8H2,1H3,(H,18,22)/t12-,13+/m1/s1.
What are the key properties of (3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 325.77 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 120963737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).