(4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H23F2N3O3 — CID 70759091

IUPAC(4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)c3ncc(F)cc3F)CC[C@H]21
InChIInChI=1S/C18H23F2N3O3/c1-26-8-2-6-23-15-5-7-22(11-12(15)3-4-16(23)24)18(25)17-14(20)9-13(19)10-21-17/h9-10,12,15H,2-8,11H2,1H3/t12-,15+/m0/s1
InChIKeyHSDLFDMRWAOWKZ-SWLSCSKDSA-N
MW367.40 g/mol
LogP1.85
Rot. Bonds5

About (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70759091) has the molecular formula C18H23F2N3O3 and a molecular weight of 367.40 g/mol. Its IUPAC name is (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70759091
Molecular FormulaC18H23F2N3O3
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name(4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)c3ncc(F)cc3F)CC[C@H]21
InChIInChI=1S/C18H23F2N3O3/c1-26-8-2-6-23-15-5-7-22(11-12(15)3-4-16(23)24)18(25)17-14(20)9-13(19)10-21-17/h9-10,12,15H,2-8,11H2,1H3/t12-,15+/m0/s1
InChIKeyHSDLFDMRWAOWKZ-SWLSCSKDSA-N
XLogP1.85
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70759091) is (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COCCCN1C(=O)CC[C@H]2CN(C(=O)c3ncc(F)cc3F)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is HSDLFDMRWAOWKZ-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H23F2N3O3/c1-26-8-2-6-23-15-5-7-22(11-12(15)3-4-16(23)24)18(25)17-14(20)9-13(19)10-21-17/h9-10,12,15H,2-8,11H2,1H3/t12-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 367.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70759091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).