2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one

C19H21ClN2O2 — CID 136800590

IUPAC2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2cccc(Cl)c2)CC(O)=C1C1=N[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C19H21ClN2O2/c20-13-5-3-4-11(8-13)12-9-16(23)18(17(24)10-12)19-21-14-6-1-2-7-15(14)22-19/h3-5,8,12,14-15,23H,1-2,6-7,9-10H2,(H,21,22)/t12?,14-,15-/m0/s1
InChIKeyMIOVYEWMXIXEFR-ZRNAQANOSA-N
MW344.84 g/mol
LogP3.91
Rot. Bonds2

About 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one

2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 136800590) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID136800590
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2cccc(Cl)c2)CC(O)=C1C1=N[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C19H21ClN2O2/c20-13-5-3-4-11(8-13)12-9-16(23)18(17(24)10-12)19-21-14-6-1-2-7-15(14)22-19/h3-5,8,12,14-15,23H,1-2,6-7,9-10H2,(H,21,22)/t12?,14-,15-/m0/s1
InChIKeyMIOVYEWMXIXEFR-ZRNAQANOSA-N
XLogP3.91
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one with MolForge

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Related Compounds

2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one
CID 136800587
5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one
CID 135403551
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137083423
(3aR,7aR)-2-[3-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 134836167
5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708924
(6R)-6-(3-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one
CID 41386742
5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one
CID 163672909
1-chloro-3-cyclobutylbenzene;methane
CID 178166077
2-(3-chlorophenyl)cyclohexan-1-ol
CID 14382197
1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid
CID 87246766
2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135481286
(4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40528192

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one (CID 136800590) is 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2cccc(Cl)c2)CC(O)=C1C1=N[C@H]2CCCC[C@@H]2N1.
What is the InChIKey of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is MIOVYEWMXIXEFR-ZRNAQANOSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c20-13-5-3-4-11(8-13)12-9-16(23)18(17(24)10-12)19-21-14-6-1-2-7-15(14)22-19/h3-5,8,12,14-15,23H,1-2,6-7,9-10H2,(H,21,22)/t12?,14-,15-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one?
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 344.84 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 136800590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).