3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C24H24FN3O2 — CID 134809210

IUPAC3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CNc2ccccc2)COc2ccc(C(=O)NCc3ccc(F)cc3)cc2N1
InChIInChI=1S/C24H24FN3O2/c1-24(15-27-20-5-3-2-4-6-20)16-30-22-12-9-18(13-21(22)28-24)23(29)26-14-17-7-10-19(25)11-8-17/h2-13,27-28H,14-16H2,1H3,(H,26,29)
InChIKeyAWATWEPLOGCRTN-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.43
Rot. Bonds6

About 3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide

3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134809210) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134809210
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CNc2ccccc2)COc2ccc(C(=O)NCc3ccc(F)cc3)cc2N1
InChIInChI=1S/C24H24FN3O2/c1-24(15-27-20-5-3-2-4-6-20)16-30-22-12-9-18(13-21(22)28-24)23(29)26-14-17-7-10-19(25)11-8-17/h2-13,27-28H,14-16H2,1H3,(H,26,29)
InChIKeyAWATWEPLOGCRTN-UHFFFAOYSA-N
XLogP4.43
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134809210) is 3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(CNc2ccccc2)COc2ccc(C(=O)NCc3ccc(F)cc3)cc2N1.
What is the InChIKey of 3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is AWATWEPLOGCRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-24(15-27-20-5-3-2-4-6-20)16-30-22-12-9-18(13-21(22)28-24)23(29)26-14-17-7-10-19(25)11-8-17/h2-13,27-28H,14-16H2,1H3,(H,26,29).
What are the key properties of 3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 405.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134809210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).