N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide

C25H25N3O4 — CID 174078357

IUPACN-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide
SMILESC=CC=C(C)NC(=O)c1ccc(CN(C(=O)c2ccc3c(c2)OCC(=O)N3)C2CC2)cc1
InChIInChI=1S/C25H25N3O4/c1-3-4-16(2)26-24(30)18-7-5-17(6-8-18)14-28(20-10-11-20)25(31)19-9-12-21-22(13-19)32-15-23(29)27-21/h3-9,12-13,20H,1,10-11,14-15H2,2H3,(H,26,30)(H,27,29)
InChIKeyRFTDIIIKKCKIES-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.64
Rot. Bonds7

About N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide

N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 174078357) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide
PubChem CID174078357
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC NameN-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide
SMILESC=CC=C(C)NC(=O)c1ccc(CN(C(=O)c2ccc3c(c2)OCC(=O)N3)C2CC2)cc1
InChIInChI=1S/C25H25N3O4/c1-3-4-16(2)26-24(30)18-7-5-17(6-8-18)14-28(20-10-11-20)25(31)19-9-12-21-22(13-19)32-15-23(29)27-21/h3-9,12-13,20H,1,10-11,14-15H2,2H3,(H,26,30)(H,27,29)
InChIKeyRFTDIIIKKCKIES-UHFFFAOYSA-N
XLogP3.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid
CID 156587154
N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893255
N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893217
N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893124
tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate
CID 156587155
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-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 178019435
N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893227
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-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 178019466
N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 178019434

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide (CID 174078357) is N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide is C=CC=C(C)NC(=O)c1ccc(CN(C(=O)c2ccc3c(c2)OCC(=O)N3)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is RFTDIIIKKCKIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-3-4-16(2)26-24(30)18-7-5-17(6-8-18)14-28(20-10-11-20)25(31)19-9-12-21-22(13-19)32-15-23(29)27-21/h3-9,12-13,20H,1,10-11,14-15H2,2H3,(H,26,30)(H,27,29).
What are the key properties of N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide?
N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 174078357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).