4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid

C23H29FN2O4 — CID 134584285

IUPAC4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)N2CCOCC2)C23CC4CC(CC(C4)C2)C3)c(F)c1
InChIInChI=1S/C23H29FN2O4/c24-20-10-18(21(27)28)1-2-19(20)14-26(22(29)25-3-5-30-6-4-25)23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-17H,3-9,11-14H2,(H,27,28)
InChIKeyBKHGQNJHMSYPAC-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.75
Rot. Bonds4

About 4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid

4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid (PubChem CID 134584285) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid
PubChem CID134584285
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)N2CCOCC2)C23CC4CC(CC(C4)C2)C3)c(F)c1
InChIInChI=1S/C23H29FN2O4/c24-20-10-18(21(27)28)1-2-19(20)14-26(22(29)25-3-5-30-6-4-25)23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-17H,3-9,11-14H2,(H,27,28)
InChIKeyBKHGQNJHMSYPAC-UHFFFAOYSA-N
XLogP3.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-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

N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
CID 160904470
N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide
CID 158402463
N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide
CID 134584700
N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
CID 158402462
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894690
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)morpholine-4-carboxamide
CID 158190880
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)morpholine-4-carboxamide
CID 140894938
methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate
CID 153453882
methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate
CID 135357616
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946

Frequently Asked Questions

What is the IUPAC name of 4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid (CID 134584285) is 4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid is O=C(O)c1ccc(CN(C(=O)N2CCOCC2)C23CC4CC(CC(C4)C2)C3)c(F)c1.
What is the InChIKey of 4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid?
The InChIKey is BKHGQNJHMSYPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c24-20-10-18(21(27)28)1-2-19(20)14-26(22(29)25-3-5-30-6-4-25)23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-17H,3-9,11-14H2,(H,27,28).
What are the key properties of 4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid?
4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid has a molecular weight of 416.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 134584285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).