(7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C19H21ClFN3O — CID 15886060

IUPAC(7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFc1ccc(CO[C@H]2C[C@H]3CN(c4ccc(Cl)cn4)CCN3C2)cc1
InChIInChI=1S/C19H21ClFN3O/c20-15-3-6-19(22-10-15)24-8-7-23-12-18(9-17(23)11-24)25-13-14-1-4-16(21)5-2-14/h1-6,10,17-18H,7-9,11-13H2/t17-,18-/m0/s1
InChIKeyKTNLKNZYVOELFG-ROUUACIJSA-N
MW361.85 g/mol
LogP3.35
Rot. Bonds4

About (7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 15886060) has the molecular formula C19H21ClFN3O and a molecular weight of 361.85 g/mol. Its IUPAC name is (7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID15886060
Molecular FormulaC19H21ClFN3O
Molecular Weight361.85 g/mol
Exact Mass361.14
IUPAC Name(7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFc1ccc(CO[C@H]2C[C@H]3CN(c4ccc(Cl)cn4)CCN3C2)cc1
InChIInChI=1S/C19H21ClFN3O/c20-15-3-6-19(22-10-15)24-8-7-23-12-18(9-17(23)11-24)25-13-14-1-4-16(21)5-2-14/h1-6,10,17-18H,7-9,11-13H2/t17-,18-/m0/s1
InChIKeyKTNLKNZYVOELFG-ROUUACIJSA-N
XLogP3.35
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 15886060) is (7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Fc1ccc(CO[C@H]2C[C@H]3CN(c4ccc(Cl)cn4)CCN3C2)cc1.
What is the InChIKey of (7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is KTNLKNZYVOELFG-ROUUACIJSA-N. The full InChI is InChI=1S/C19H21ClFN3O/c20-15-3-6-19(22-10-15)24-8-7-23-12-18(9-17(23)11-24)25-13-14-1-4-16(21)5-2-14/h1-6,10,17-18H,7-9,11-13H2/t17-,18-/m0/s1.
What are the key properties of (7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 361.85 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-2-(5-chloro-2-pyridinyl)-7-[(4-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 15886060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).