N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C26H24N4O5 — CID 168893124

IUPACN-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESNOc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
InChIInChI=1S/C26H24N4O5/c27-35-21-10-6-19(7-11-21)28-25(32)17-3-1-16(2-4-17)14-30(20-8-9-20)26(33)18-5-12-22-23(13-18)34-15-24(31)29-22/h1-7,10-13,20H,8-9,14-15,27H2,(H,28,32)(H,29,31)
InChIKeyVWSNDLNGQAOPHU-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.33
Rot. Bonds7

About N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 168893124) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID168893124
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC NameN-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESNOc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
InChIInChI=1S/C26H24N4O5/c27-35-21-10-6-19(7-11-21)28-25(32)17-3-1-16(2-4-17)14-30(20-8-9-20)26(33)18-5-12-22-23(13-18)34-15-24(31)29-22/h1-7,10-13,20H,8-9,14-15,27H2,(H,28,32)(H,29,31)
InChIKeyVWSNDLNGQAOPHU-UHFFFAOYSA-N
XLogP3.33
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893255
4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid
CID 156587154
N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893217
tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate
CID 156587155
N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 178019435
N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893167
N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane
CID 168893245
N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893227
N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 178019466
N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175904532
N-[[4-[[4-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893079
N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide
CID 174078357

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 168893124) is N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is NOc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is VWSNDLNGQAOPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c27-35-21-10-6-19(7-11-21)28-25(32)17-3-1-16(2-4-17)14-30(20-8-9-20)26(33)18-5-12-22-23(13-18)34-15-24(31)29-22/h1-7,10-13,20H,8-9,14-15,27H2,(H,28,32)(H,29,31).
What are the key properties of N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 168893124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).