[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone

C28H29FN2O2 — CID 92600284

IUPAC[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4cccc(F)c4)C[C@H]23)c1
InChIInChI=1S/C28H29FN2O2/c1-33-24-12-6-10-22(16-24)25-19-31(28(32)21-8-3-2-4-9-21)27-13-14-30(18-26(25)27)17-20-7-5-11-23(29)15-20/h2-12,15-16,25-27H,13-14,17-19H2,1H3/t25-,26-,27-/m1/s1
InChIKeyMZACGVDQGOVDNR-ZONZVBGPSA-N
MW444.55 g/mol
LogP4.96
Rot. Bonds5

About [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone

[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone (PubChem CID 92600284) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
PubChem CID92600284
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4cccc(F)c4)C[C@H]23)c1
InChIInChI=1S/C28H29FN2O2/c1-33-24-12-6-10-22(16-24)25-19-31(28(32)21-8-3-2-4-9-21)27-13-14-30(18-26(25)27)17-20-7-5-11-23(29)15-20/h2-12,15-16,25-27H,13-14,17-19H2,1H3/t25-,26-,27-/m1/s1
InChIKeyMZACGVDQGOVDNR-ZONZVBGPSA-N
XLogP4.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone?
The IUPAC name of [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone (CID 92600284) is [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone is COc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4cccc(F)c4)C[C@H]23)c1.
What is the InChIKey of [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone?
The InChIKey is MZACGVDQGOVDNR-ZONZVBGPSA-N. The full InChI is InChI=1S/C28H29FN2O2/c1-33-24-12-6-10-22(16-24)25-19-31(28(32)21-8-3-2-4-9-21)27-13-14-30(18-26(25)27)17-20-7-5-11-23(29)15-20/h2-12,15-16,25-27H,13-14,17-19H2,1H3/t25-,26-,27-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone?
[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone has a molecular weight of 444.55 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone is sourced from PubChem (CID 92600284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).