(4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C29H29FN2O3 — CID 42482578

IUPAC(4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@@H]3CN(C(=O)c4ccc(-c5cccc(F)c5)cc4)CC[C@@H]32)cc1
InChIInChI=1S/C29H29FN2O3/c1-35-26-12-5-20(6-13-26)18-32-27-15-16-31(19-24(27)11-14-28(32)33)29(34)22-9-7-21(8-10-22)23-3-2-4-25(30)17-23/h2-10,12-13,17,24,27H,11,14-16,18-19H2,1H3/t24-,27+/m1/s1
InChIKeyJXEPBWQKQFVCKI-SQHAQQRYSA-N
MW472.56 g/mol
LogP5.15
Rot. Bonds5

About (4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 42482578) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID42482578
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name(4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@@H]3CN(C(=O)c4ccc(-c5cccc(F)c5)cc4)CC[C@@H]32)cc1
InChIInChI=1S/C29H29FN2O3/c1-35-26-12-5-20(6-13-26)18-32-27-15-16-31(19-24(27)11-14-28(32)33)29(34)22-9-7-21(8-10-22)23-3-2-4-25(30)17-23/h2-10,12-13,17,24,27H,11,14-16,18-19H2,1H3/t24-,27+/m1/s1
InChIKeyJXEPBWQKQFVCKI-SQHAQQRYSA-N
XLogP5.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42501142
(4aR,8aS)-6-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42373032
(4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42462827
(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755495
(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-(3-fluorobenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133116570
(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42406349
(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42451313
(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26359462
(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133110715
(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890132
(4aS,8aR)-1-(2-aminoethyl)-6-(5-fluoro-2-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56893009
(4aR,8aS)-6-(4-morpholin-4-ylbenzoyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42211509

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 42482578) is (4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COc1ccc(CN2C(=O)CC[C@@H]3CN(C(=O)c4ccc(-c5cccc(F)c5)cc4)CC[C@@H]32)cc1.
What is the InChIKey of (4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is JXEPBWQKQFVCKI-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-35-26-12-5-20(6-13-26)18-32-27-15-16-31(19-24(27)11-14-28(32)33)29(34)22-9-7-21(8-10-22)23-3-2-4-25(30)17-23/h2-10,12-13,17,24,27H,11,14-16,18-19H2,1H3/t24-,27+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 472.56 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 42482578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).