3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid

C22H20FN3O3 — CID 69142447

IUPAC3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC(c2ccc(F)cc2)C1c1n[nH]c2c1-c1ccccc1CC2
InChIInChI=1S/C22H20FN3O3/c23-15-8-5-14(6-9-15)21-20(26(22(27)28)11-12-29-21)19-18-16-4-2-1-3-13(16)7-10-17(18)24-25-19/h1-6,8-9,20-21H,7,10-12H2,(H,24,25)(H,27,28)
InChIKeyQTHGOXSWIWMOHA-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.11
Rot. Bonds2

About 3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid

3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid (PubChem CID 69142447) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid
PubChem CID69142447
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC(c2ccc(F)cc2)C1c1n[nH]c2c1-c1ccccc1CC2
InChIInChI=1S/C22H20FN3O3/c23-15-8-5-14(6-9-15)21-20(26(22(27)28)11-12-29-21)19-18-16-4-2-1-3-13(16)7-10-17(18)24-25-19/h1-6,8-9,20-21H,7,10-12H2,(H,24,25)(H,27,28)
InChIKeyQTHGOXSWIWMOHA-UHFFFAOYSA-N
XLogP4.11
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341519
3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 136585619
2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid
CID 69142267
2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid
CID 69143317
3-[(2-Phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 172700124

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid?
The IUPAC name of 3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid (CID 69142447) is 3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid.
What is the SMILES notation for 3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid?
The canonical SMILES for 3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid is O=C(O)N1CCOC(c2ccc(F)cc2)C1c1n[nH]c2c1-c1ccccc1CC2.
What is the InChIKey of 3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid?
The InChIKey is QTHGOXSWIWMOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-15-8-5-14(6-9-15)21-20(26(22(27)28)11-12-29-21)19-18-16-4-2-1-3-13(16)7-10-17(18)24-25-19/h1-6,8-9,20-21H,7,10-12H2,(H,24,25)(H,27,28).
What are the key properties of 3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid?
3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)-2-(4-fluorophenyl)morpholine-4-carboxylic acid is sourced from PubChem (CID 69142447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).