4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid

C16H18FNO5 — CID 167801021

IUPAC4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CC(=O)N2CC[C@@H]3OCCO[C@H]3C2)cc1F
InChIInChI=1S/C16H18FNO5/c17-12-7-10(1-2-11(12)16(20)21)8-15(19)18-4-3-13-14(9-18)23-6-5-22-13/h1-2,7,13-14H,3-6,8-9H2,(H,20,21)/t13-,14-/m0/s1
InChIKeyMVNVJVNMHXAYSQ-KBPBESRZSA-N
MW323.32 g/mol
LogP1.08
Rot. Bonds3

About 4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid

4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid (PubChem CID 167801021) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is 4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid
PubChem CID167801021
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CC(=O)N2CC[C@@H]3OCCO[C@H]3C2)cc1F
InChIInChI=1S/C16H18FNO5/c17-12-7-10(1-2-11(12)16(20)21)8-15(19)18-4-3-13-14(9-18)23-6-5-22-13/h1-2,7,13-14H,3-6,8-9H2,(H,20,21)/t13-,14-/m0/s1
InChIKeyMVNVJVNMHXAYSQ-KBPBESRZSA-N
XLogP1.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid
CID 167955546
4-[3-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-3-oxopropyl]benzoic acid
CID 154868443
2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid
CID 166284704
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
CID 106699233
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119634986
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone
CID 124831498
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone
CID 143445652
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid (CID 167801021) is 4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CC(=O)N2CC[C@@H]3OCCO[C@H]3C2)cc1F.
What is the InChIKey of 4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid?
The InChIKey is MVNVJVNMHXAYSQ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H18FNO5/c17-12-7-10(1-2-11(12)16(20)21)8-15(19)18-4-3-13-14(9-18)23-6-5-22-13/h1-2,7,13-14H,3-6,8-9H2,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of 4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid?
4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid has a molecular weight of 323.32 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 167801021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).