(4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C14H18ClFN2 — CID 113346138

IUPAC(4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFc1cccc(Cl)c1CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H18ClFN2/c15-12-4-1-5-13(16)11(12)8-18-7-10-3-2-6-17-14(10)9-18/h1,4-5,10,14,17H,2-3,6-9H2/t10-,14+/m0/s1
InChIKeyOLNIITAVYYWFAL-IINYFYTJSA-N
MW268.76 g/mol
LogP2.66
Rot. Bonds2

About (4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 113346138) has the molecular formula C14H18ClFN2 and a molecular weight of 268.76 g/mol. Its IUPAC name is (4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID113346138
Molecular FormulaC14H18ClFN2
Molecular Weight268.76 g/mol
Exact Mass268.11
IUPAC Name(4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFc1cccc(Cl)c1CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H18ClFN2/c15-12-4-1-5-13(16)11(12)8-18-7-10-3-2-6-17-14(10)9-18/h1,4-5,10,14,17H,2-3,6-9H2/t10-,14+/m0/s1
InChIKeyOLNIITAVYYWFAL-IINYFYTJSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346114
(4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 146040171
1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane
CID 64871121
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
(4aS,7aS)-6-[(2,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887159
(4aS,7aS)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 138042170
6-[(3,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678320
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
1-[(2-chloro-6-fluorophenyl)methyl]-3-(chloromethyl)azetidine
CID 130531122
(4aS,7aS)-6-[(4-chloro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113467503
6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678451

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 113346138) is (4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Fc1cccc(Cl)c1CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is OLNIITAVYYWFAL-IINYFYTJSA-N. The full InChI is InChI=1S/C14H18ClFN2/c15-12-4-1-5-13(16)11(12)8-18-7-10-3-2-6-17-14(10)9-18/h1,4-5,10,14,17H,2-3,6-9H2/t10-,14+/m0/s1.
What are the key properties of (4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 268.76 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 113346138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).