N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C21H16ClFN4O2 — CID 73353578

IUPACN-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESCC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)c2ccccc2O1
InChIInChI=1S/C21H16ClFN4O2/c1-21(27-19(24)14-4-2-3-5-18(14)29-21)15-10-13(7-8-16(15)23)26-20(28)17-9-6-12(22)11-25-17/h2-11H,1H3,(H2,24,27)(H,26,28)
InChIKeyVPRIEZAAWFVLOJ-UHFFFAOYSA-N
MW410.84 g/mol
LogP4.10
Rot. Bonds3

About N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 73353578) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID73353578
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC NameN-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESCC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)c2ccccc2O1
InChIInChI=1S/C21H16ClFN4O2/c1-21(27-19(24)14-4-2-3-5-18(14)29-21)15-10-13(7-8-16(15)23)26-20(28)17-9-6-12(22)11-25-17/h2-11H,1H3,(H2,24,27)(H,26,28)
InChIKeyVPRIEZAAWFVLOJ-UHFFFAOYSA-N
XLogP4.10
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 73353578) is N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide is CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)c2ccccc2O1.
What is the InChIKey of N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is VPRIEZAAWFVLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-21(27-19(24)14-4-2-3-5-18(14)29-21)15-10-13(7-8-16(15)23)26-20(28)17-9-6-12(22)11-25-17/h2-11H,1H3,(H2,24,27)(H,26,28).
What are the key properties of N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 410.84 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 73353578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).