1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

C24H25FN2O3S — CID 91940318

IUPAC1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCC(=O)c1cc(C(=O)N2CC[C@H]3[C@H](CCCN3C(=O)C=Cc3ccc(F)cc3)C2)cs1
InChIInChI=1S/C24H25FN2O3S/c1-16(28)22-13-19(15-31-22)24(30)26-12-10-21-18(14-26)3-2-11-27(21)23(29)9-6-17-4-7-20(25)8-5-17/h4-9,13,15,18,21H,2-3,10-12,14H2,1H3/t18-,21+/m1/s1
InChIKeySGBXTHMNQDZZBE-NQIIRXRSSA-N
MW440.54 g/mol
LogP4.26
Rot. Bonds4

About 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 91940318) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID91940318
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCC(=O)c1cc(C(=O)N2CC[C@H]3[C@H](CCCN3C(=O)C=Cc3ccc(F)cc3)C2)cs1
InChIInChI=1S/C24H25FN2O3S/c1-16(28)22-13-19(15-31-22)24(30)26-12-10-21-18(14-26)3-2-11-27(21)23(29)9-6-17-4-7-20(25)8-5-17/h4-9,13,15,18,21H,2-3,10-12,14H2,1H3/t18-,21+/m1/s1
InChIKeySGBXTHMNQDZZBE-NQIIRXRSSA-N
XLogP4.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 91940318) is 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is CC(=O)c1cc(C(=O)N2CC[C@H]3[C@H](CCCN3C(=O)C=Cc3ccc(F)cc3)C2)cs1.
What is the InChIKey of 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is SGBXTHMNQDZZBE-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-16(28)22-13-19(15-31-22)24(30)26-12-10-21-18(14-26)3-2-11-27(21)23(29)9-6-17-4-7-20(25)8-5-17/h4-9,13,15,18,21H,2-3,10-12,14H2,1H3/t18-,21+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 440.54 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 91940318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).