4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C31H29FN2O4 — CID 126499531

IUPAC4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(O)O)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H29FN2O4/c1-20(22-10-13-25(32)14-11-22)33-30(35)24-12-15-28-29(18-24)38-17-16-34(28)19-21-6-8-23(9-7-21)26-4-2-3-5-27(26)31(36)37/h2-15,18,20,31,36-37H,16-17,19H2,1H3,(H,33,35)/t20-/m0/s1
InChIKeyGGESUECTLXSSEG-FQEVSTJZSA-N
MW512.58 g/mol
LogP5.37
Rot. Bonds7

About 4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 126499531) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID126499531
Molecular FormulaC31H29FN2O4
Molecular Weight512.58 g/mol
Exact Mass512.21
IUPAC Name4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(O)O)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H29FN2O4/c1-20(22-10-13-25(32)14-11-22)33-30(35)24-12-15-28-29(18-24)38-17-16-34(28)19-21-6-8-23(9-7-21)26-4-2-3-5-27(26)31(36)37/h2-15,18,20,31,36-37H,16-17,19H2,1H3,(H,33,35)/t20-/m0/s1
InChIKeyGGESUECTLXSSEG-FQEVSTJZSA-N
XLogP5.37
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide 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-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123923343
2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
4-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 126499205
N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123920403
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 175162677
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94012016
1-benzyl-N-[1-(4-fluorophenyl)ethyl]-2-oxo-3H-indole-5-carboxamide
CID 71840648
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 94024334
2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 126499245
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53279578
N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27211907
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 126499531) is 4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(O)O)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is GGESUECTLXSSEG-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-20(22-10-13-25(32)14-11-22)33-30(35)24-12-15-28-29(18-24)38-17-16-34(28)19-21-6-8-23(9-7-21)26-4-2-3-5-27(26)31(36)37/h2-15,18,20,31,36-37H,16-17,19H2,1H3,(H,33,35)/t20-/m0/s1.
What are the key properties of 4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 126499531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).