N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide

C23H20N4O3 — CID 5481001

IUPACN-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccccn2)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIInChI=1S/C23H20N4O3/c1-14-17(26-21(28)19-10-6-7-13-24-19)11-12-18-20(14)22(29)30-23(27-18)25-15(2)16-8-4-3-5-9-16/h3-13,15H,1-2H3,(H,25,27)(H,26,28)/t15-/m1/s1
InChIKeyOSZMMGFQRRIBAH-OAHLLOKOSA-N
MW400.44 g/mol
LogP4.32
Rot. Bonds5

About N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide

N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide (PubChem CID 5481001) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide
PubChem CID5481001
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccccn2)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIInChI=1S/C23H20N4O3/c1-14-17(26-21(28)19-10-6-7-13-24-19)11-12-18-20(14)22(29)30-23(27-18)25-15(2)16-8-4-3-5-9-16/h3-13,15H,1-2H3,(H,25,27)(H,26,28)/t15-/m1/s1
InChIKeyOSZMMGFQRRIBAH-OAHLLOKOSA-N
XLogP4.32
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide?
The IUPAC name of N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide (CID 5481001) is N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccccn2)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12.
What is the InChIKey of N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide?
The InChIKey is OSZMMGFQRRIBAH-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-14-17(26-21(28)19-10-6-7-13-24-19)11-12-18-20(14)22(29)30-23(27-18)25-15(2)16-8-4-3-5-9-16/h3-13,15H,1-2H3,(H,25,27)(H,26,28)/t15-/m1/s1.
What are the key properties of N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide?
N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 5481001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).