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

C16H19ClFN3O3 — CID 120963816

IUPAC(3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCOCCN1C(=O)N[C@@H]2CN(C(=O)c3cc(F)cc(Cl)c3)CC[C@@H]21
InChIInChI=1S/C16H19ClFN3O3/c1-24-5-4-21-14-2-3-20(9-13(14)19-16(21)23)15(22)10-6-11(17)8-12(18)7-10/h6-8,13-14H,2-5,9H2,1H3,(H,19,23)/t13-,14+/m1/s1
InChIKeyWNCWOWNZLWUFHZ-KGLIPLIRSA-N
MW355.80 g/mol
LogP1.73
Rot. Bonds4

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

(3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 120963816) has the molecular formula C16H19ClFN3O3 and a molecular weight of 355.80 g/mol. Its IUPAC name is (3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID120963816
Molecular FormulaC16H19ClFN3O3
Molecular Weight355.80 g/mol
Exact Mass355.11
IUPAC Name(3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCOCCN1C(=O)N[C@@H]2CN(C(=O)c3cc(F)cc(Cl)c3)CC[C@@H]21
InChIInChI=1S/C16H19ClFN3O3/c1-24-5-4-21-14-2-3-20(9-13(14)19-16(21)23)15(22)10-6-11(17)8-12(18)7-10/h6-8,13-14H,2-5,9H2,1H3,(H,19,23)/t13-,14+/m1/s1
InChIKeyWNCWOWNZLWUFHZ-KGLIPLIRSA-N
XLogP1.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963795
(3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963797
(3aS,7aR)-1-(2-methoxyethyl)-5-[2-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 139018573
2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile
CID 120955135
3-(2-methoxyethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 90039232
(3-chloro-5-fluorophenyl)-[(3S)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]methanone
CID 97133821
(3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120949111
(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
5-(2-methoxyethyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 170032308
(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755495
8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46982611
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 120963816) is (3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is COCCN1C(=O)N[C@@H]2CN(C(=O)c3cc(F)cc(Cl)c3)CC[C@@H]21.
What is the InChIKey of (3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is WNCWOWNZLWUFHZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19ClFN3O3/c1-24-5-4-21-14-2-3-20(9-13(14)19-16(21)23)15(22)10-6-11(17)8-12(18)7-10/h6-8,13-14H,2-5,9H2,1H3,(H,19,23)/t13-,14+/m1/s1.
What are the key properties of (3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 355.80 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 120963816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).