(3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one

C14H17FN2O — CID 97379184

IUPAC(3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@H]2[C@@H](CCN2Cc2ccc(F)cc2)N1
InChIInChI=1S/C14H17FN2O/c15-11-3-1-10(2-4-11)9-17-8-7-12-13(17)5-6-14(18)16-12/h1-4,12-13H,5-9H2,(H,16,18)/t12-,13+/m1/s1
InChIKeyPMAUNOZIUYUCLB-OLZOCXBDSA-N
MW248.30 g/mol
LogP1.68
Rot. Bonds2

About (3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one

(3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379184) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is (3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
PubChem CID97379184
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name(3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@H]2[C@@H](CCN2Cc2ccc(F)cc2)N1
InChIInChI=1S/C14H17FN2O/c15-11-3-1-10(2-4-11)9-17-8-7-12-13(17)5-6-14(18)16-12/h1-4,12-13H,5-9H2,(H,16,18)/t12-,13+/m1/s1
InChIKeyPMAUNOZIUYUCLB-OLZOCXBDSA-N
XLogP1.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422947
(3aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023806
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CID 131685676
(3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
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(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one (CID 97379184) is (3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one is O=C1CC[C@H]2[C@@H](CCN2Cc2ccc(F)cc2)N1.
What is the InChIKey of (3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The InChIKey is PMAUNOZIUYUCLB-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-11-3-1-10(2-4-11)9-17-8-7-12-13(17)5-6-14(18)16-12/h1-4,12-13H,5-9H2,(H,16,18)/t12-,13+/m1/s1.
What are the key properties of (3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
(3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 248.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).