(2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C23H26N4O4 — CID 96564277

IUPAC(2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCOc1ccc(C2(CNC(=O)[C@@H](C)n3nnc4ccccc4c3=O)CCOCC2)cc1
InChIInChI=1S/C23H26N4O4/c1-16(27-22(29)19-5-3-4-6-20(19)25-26-27)21(28)24-15-23(11-13-31-14-12-23)17-7-9-18(30-2)10-8-17/h3-10,16H,11-15H2,1-2H3,(H,24,28)/t16-/m1/s1
InChIKeyFFKDVXBVGYZTEO-MRXNPFEDSA-N
MW422.49 g/mol
LogP2.23
Rot. Bonds6

About (2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

(2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 96564277) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID96564277
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCOc1ccc(C2(CNC(=O)[C@@H](C)n3nnc4ccccc4c3=O)CCOCC2)cc1
InChIInChI=1S/C23H26N4O4/c1-16(27-22(29)19-5-3-4-6-20(19)25-26-27)21(28)24-15-23(11-13-31-14-12-23)17-7-9-18(30-2)10-8-17/h3-10,16H,11-15H2,1-2H3,(H,24,28)/t16-/m1/s1
InChIKeyFFKDVXBVGYZTEO-MRXNPFEDSA-N
XLogP2.23
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenoxy)-N-[(4-phenyloxan-4-yl)methyl]propanamide
CID 133228915
3-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-phenylpropanamide
CID 119749994
2-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpentanamide
CID 119750018
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 71709825
1-(2-fluorophenyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]urea
CID 47071711
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 60578416
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide
CID 71753557
(2R)-N-(7-methoxyquinolin-3-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 97266945
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 56761223
N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]-2-methylpropanamide
CID 110478485
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 95395042
(2S)-2-imidazol-1-yl-N-[[1-(4-methoxyphenyl)cyclopentyl]methyl]propanamide
CID 126431688

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of (2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 96564277) is (2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for (2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for (2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is COc1ccc(C2(CNC(=O)[C@@H](C)n3nnc4ccccc4c3=O)CCOCC2)cc1.
What is the InChIKey of (2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is FFKDVXBVGYZTEO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-16(27-22(29)19-5-3-4-6-20(19)25-26-27)21(28)24-15-23(11-13-31-14-12-23)17-7-9-18(30-2)10-8-17/h3-10,16H,11-15H2,1-2H3,(H,24,28)/t16-/m1/s1.
What are the key properties of (2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
(2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 422.49 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 96564277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).