(4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C20H27FN2O3 — CID 135108327

IUPAC(4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)CCCc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C20H27FN2O3/c1-22-12-3-10-20(19(25)26)11-13-23(14-17(20)22)18(24)5-2-4-15-6-8-16(21)9-7-15/h6-9,17H,2-5,10-14H2,1H3,(H,25,26)/t17-,20+/m1/s1
InChIKeyKLOBLNKKKXCQCO-XLIONFOSSA-N
MW362.45 g/mol
LogP2.55
Rot. Bonds5

About (4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135108327) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is (4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135108327
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Name(4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)CCCc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C20H27FN2O3/c1-22-12-3-10-20(19(25)26)11-13-23(14-17(20)22)18(24)5-2-4-15-6-8-16(21)9-7-15/h6-9,17H,2-5,10-14H2,1H3,(H,25,26)/t17-,20+/m1/s1
InChIKeyKLOBLNKKKXCQCO-XLIONFOSSA-N
XLogP2.55
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135103539
(3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135119662
4-(4-fluorophenyl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]butan-1-one
CID 97150225
4-(4-fluorophenyl)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)butan-1-one
CID 72926830
(4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135094326
1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 118791784
(4aS,8aS)-7-(2-chlorobenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135115571
(4aS,8aS)-1-methyl-7-(2-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
4-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 82486693
(4aS,8aS)-1-methyl-7-(4-piperidin-1-ylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135111629
(4aS,8aS)-7-[(4-fluoro-3-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134699364

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135108327) is (4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(C(=O)CCCc3ccc(F)cc3)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is KLOBLNKKKXCQCO-XLIONFOSSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-22-12-3-10-20(19(25)26)11-13-23(14-17(20)22)18(24)5-2-4-15-6-8-16(21)9-7-15/h6-9,17H,2-5,10-14H2,1H3,(H,25,26)/t17-,20+/m1/s1.
What are the key properties of (4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 362.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135108327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).