1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone

C24H27FN2O3 — CID 56855649

IUPAC1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)N1CCC[C@@H]2CN(C(=O)c3ccccc3F)CC[C@@H]21)c1ccccc1
InChIInChI=1S/C24H27FN2O3/c1-30-22(17-8-3-2-4-9-17)24(29)27-14-7-10-18-16-26(15-13-21(18)27)23(28)19-11-5-6-12-20(19)25/h2-6,8-9,11-12,18,21-22H,7,10,13-16H2,1H3/t18-,21+,22?/m1/s1
InChIKeyVCBJDPPCAIMONQ-LJDIEGPPSA-N
MW410.49 g/mol
LogP3.67
Rot. Bonds4

About 1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone

1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone (PubChem CID 56855649) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
PubChem CID56855649
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)N1CCC[C@@H]2CN(C(=O)c3ccccc3F)CC[C@@H]21)c1ccccc1
InChIInChI=1S/C24H27FN2O3/c1-30-22(17-8-3-2-4-9-17)24(29)27-14-7-10-18-16-26(15-13-21(18)27)23(28)19-11-5-6-12-20(19)25/h2-6,8-9,11-12,18,21-22H,7,10,13-16H2,1H3/t18-,21+,22?/m1/s1
InChIKeyVCBJDPPCAIMONQ-LJDIEGPPSA-N
XLogP3.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone?
The IUPAC name of 1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone (CID 56855649) is 1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone.
What is the SMILES notation for 1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone?
The canonical SMILES for 1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone is COC(C(=O)N1CCC[C@@H]2CN(C(=O)c3ccccc3F)CC[C@@H]21)c1ccccc1.
What is the InChIKey of 1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone?
The InChIKey is VCBJDPPCAIMONQ-LJDIEGPPSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-30-22(17-8-3-2-4-9-17)24(29)27-14-7-10-18-16-26(15-13-21(18)27)23(28)19-11-5-6-12-20(19)25/h2-6,8-9,11-12,18,21-22H,7,10,13-16H2,1H3/t18-,21+,22?/m1/s1.
What are the key properties of 1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone?
1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone has a molecular weight of 410.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone is sourced from PubChem (CID 56855649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).