(E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide

C25H21N3O3 — CID 34075573

IUPAC(E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCCn1c2ccccc2c2cc(/C=C/C(=O)Nc3ccc4c(c3)NC(=O)CO4)ccc21
InChIInChI=1S/C25H21N3O3/c1-2-28-21-6-4-3-5-18(21)19-13-16(7-10-22(19)28)8-12-24(29)26-17-9-11-23-20(14-17)27-25(30)15-31-23/h3-14H,2,15H2,1H3,(H,26,29)(H,27,30)/b12-8+
InChIKeyLGLBZYKAEIGEFC-XYOKQWHBSA-N
MW411.46 g/mol
LogP4.80
Rot. Bonds4

About (E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide

(E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (PubChem CID 34075573) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
PubChem CID34075573
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name(E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCCn1c2ccccc2c2cc(/C=C/C(=O)Nc3ccc4c(c3)NC(=O)CO4)ccc21
InChIInChI=1S/C25H21N3O3/c1-2-28-21-6-4-3-5-18(21)19-13-16(7-10-22(19)28)8-12-24(29)26-17-9-11-23-20(14-17)27-25(30)15-31-23/h3-14H,2,15H2,1H3,(H,26,29)(H,27,30)/b12-8+
InChIKeyLGLBZYKAEIGEFC-XYOKQWHBSA-N
XLogP4.80
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 34039399
(E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 51153506
(E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-thiophen-2-ylprop-2-enamide
CID 51153507
(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 51153400
(E)-N-ethyl-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 55394225
(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 35530170
(E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide
CID 110493178
2-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110205820
5-[[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]amino]-2,4-difluorobenzamide
CID 56570320
methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate
CID 31020646
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 33248445
(E)-3-(9-ethylcarbazol-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 29198621

Frequently Asked Questions

What is the IUPAC name of (E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (CID 34075573) is (E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is CCn1c2ccccc2c2cc(/C=C/C(=O)Nc3ccc4c(c3)NC(=O)CO4)ccc21.
What is the InChIKey of (E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The InChIKey is LGLBZYKAEIGEFC-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-2-28-21-6-4-3-5-18(21)19-13-16(7-10-22(19)28)8-12-24(29)26-17-9-11-23-20(14-17)27-25(30)15-31-23/h3-14H,2,15H2,1H3,(H,26,29)(H,27,30)/b12-8+.
What are the key properties of (E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
(E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide has a molecular weight of 411.46 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is sourced from PubChem (CID 34075573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).