4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide

C19H17N3O3 — CID 1442281

IUPAC4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)Nc3ccccc3)cc2N(CC#N)C1=O
InChIInChI=1S/C19H17N3O3/c1-19(2)18(24)22(11-10-20)15-12-13(8-9-16(15)25-19)17(23)21-14-6-4-3-5-7-14/h3-9,12H,11H2,1-2H3,(H,21,23)
InChIKeyDABSZYCHVNIYIF-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.97
Rot. Bonds3

About 4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide

4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide (PubChem CID 1442281) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide
PubChem CID1442281
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)Nc3ccccc3)cc2N(CC#N)C1=O
InChIInChI=1S/C19H17N3O3/c1-19(2)18(24)22(11-10-20)15-12-13(8-9-16(15)25-19)17(23)21-14-6-4-3-5-7-14/h3-9,12H,11H2,1-2H3,(H,21,23)
InChIKeyDABSZYCHVNIYIF-UHFFFAOYSA-N
XLogP2.97
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

Azd-9977
CID 118599727
3-Amino-4-methoxybenzanilide
CID 8426
[(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 135567451
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
CID 134226591
US10017502, Example 6b
CID 118599769
(4-Methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 722098
4-Methoxy-N-[2-(morpholine-4-carbonyl)-phenyl]-benzamide
CID 727270
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449
[(3R)-7-fluoro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 155529443
6-[(3R)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155564467
4-methoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 952362

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide (CID 1442281) is 4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide is CC1(C)Oc2ccc(C(=O)Nc3ccccc3)cc2N(CC#N)C1=O.
What is the InChIKey of 4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide?
The InChIKey is DABSZYCHVNIYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-19(2)18(24)22(11-10-20)15-12-13(8-9-16(15)25-19)17(23)21-14-6-4-3-5-7-14/h3-9,12H,11H2,1-2H3,(H,21,23).
What are the key properties of 4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide?
4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 1442281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).