(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide

C21H23N3O3 — CID 9147398

IUPAC(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c(C)n1C1CC1
InChIInChI=1S/C21H23N3O3/c1-12-10-15(13(2)24(12)17-6-7-17)4-9-20(25)22-16-5-8-19-18(11-16)23-21(26)14(3)27-19/h4-5,8-11,14,17H,6-7H2,1-3H3,(H,22,25)(H,23,26)/b9-4+/t14-/m1/s1
InChIKeyNXSWCYXNHUETHD-CEOUIICOSA-N
MW365.43 g/mol
LogP3.81
Rot. Bonds4

About (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide (PubChem CID 9147398) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
PubChem CID9147398
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c(C)n1C1CC1
InChIInChI=1S/C21H23N3O3/c1-12-10-15(13(2)24(12)17-6-7-17)4-9-20(25)22-16-5-8-19-18(11-16)23-21(26)14(3)27-19/h4-5,8-11,14,17H,6-7H2,1-3H3,(H,22,25)(H,23,26)/b9-4+/t14-/m1/s1
InChIKeyNXSWCYXNHUETHD-CEOUIICOSA-N
XLogP3.81
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-(3-acetamidophenyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 17487318
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid
CID 60941117
(E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46520996
(E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9146061
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46509280
(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486
(E)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43014018
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46552434
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide (CID 9147398) is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide is Cc1cc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c(C)n1C1CC1.
What is the InChIKey of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide?
The InChIKey is NXSWCYXNHUETHD-CEOUIICOSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-12-10-15(13(2)24(12)17-6-7-17)4-9-20(25)22-16-5-8-19-18(11-16)23-21(26)14(3)27-19/h4-5,8-11,14,17H,6-7H2,1-3H3,(H,22,25)(H,23,26)/b9-4+/t14-/m1/s1.
What are the key properties of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide?
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide has a molecular weight of 365.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide is sourced from PubChem (CID 9147398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).