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

C23H22FN3O3 — CID 134807624

IUPACN-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COc2cccnc2)COc2ccc(C(=O)NCc3ccc(F)cc3)cc2N1
InChIInChI=1S/C23H22FN3O3/c1-23(14-29-19-3-2-10-25-13-19)15-30-21-9-6-17(11-20(21)27-23)22(28)26-12-16-4-7-18(24)8-5-16/h2-11,13,27H,12,14-15H2,1H3,(H,26,28)
InChIKeySQIVWAIMEXHDFV-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.79
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134807624) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134807624
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC NameN-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COc2cccnc2)COc2ccc(C(=O)NCc3ccc(F)cc3)cc2N1
InChIInChI=1S/C23H22FN3O3/c1-23(14-29-19-3-2-10-25-13-19)15-30-21-9-6-17(11-20(21)27-23)22(28)26-12-16-4-7-18(24)8-5-16/h2-11,13,27H,12,14-15H2,1H3,(H,26,28)
InChIKeySQIVWAIMEXHDFV-UHFFFAOYSA-N
XLogP3.79
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134807624) is N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(COc2cccnc2)COc2ccc(C(=O)NCc3ccc(F)cc3)cc2N1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is SQIVWAIMEXHDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-23(14-29-19-3-2-10-25-13-19)15-30-21-9-6-17(11-20(21)27-23)22(28)26-12-16-4-7-18(24)8-5-16/h2-11,13,27H,12,14-15H2,1H3,(H,26,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134807624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).