7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde

C24H28N4O4 — CID 178115382

IUPAC7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde
SMILES[H]/N=C/C=C(/Oc1ccc2c(c1)OCCN2C=O)c1[nH]cc(C(=O)N2CCC2C(C)C)c1C
InChIInChI=1S/C24H28N4O4/c1-15(2)19-7-9-28(19)24(30)18-13-26-23(16(18)3)21(6-8-25)32-17-4-5-20-22(12-17)31-11-10-27(20)14-29/h4-6,8,12-15,19,25-26H,7,9-11H2,1-3H3/b21-6+,25-8+
InChIKeyXHNRSCUOZOQFEK-QTUCTXRJSA-N
MW436.51 g/mol
LogP3.62
Rot. Bonds7

About 7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde

7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde (PubChem CID 178115382) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde
PubChem CID178115382
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde
SMILES[H]/N=C/C=C(/Oc1ccc2c(c1)OCCN2C=O)c1[nH]cc(C(=O)N2CCC2C(C)C)c1C
InChIInChI=1S/C24H28N4O4/c1-15(2)19-7-9-28(19)24(30)18-13-26-23(16(18)3)21(6-8-25)32-17-4-5-20-22(12-17)31-11-10-27(20)14-29/h4-6,8,12-15,19,25-26H,7,9-11H2,1-3H3/b21-6+,25-8+
InChIKeyXHNRSCUOZOQFEK-QTUCTXRJSA-N
XLogP3.62
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 178115241
7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen
CID 178115277
2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate
CID 18392507
7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
CID 87302276
2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one
CID 164641505
(2R)-N,N-dimethyl-2-[(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]propanamide
CID 124623677
(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal
CID 163697144
(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
4-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclohexan-1-ol
CID 71231657
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone
CID 124569507
1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2112038
propan-2-yl 5-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9488255

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde?
The IUPAC name of 7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde (CID 178115382) is 7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde?
The canonical SMILES for 7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde is [H]/N=C/C=C(/Oc1ccc2c(c1)OCCN2C=O)c1[nH]cc(C(=O)N2CCC2C(C)C)c1C.
What is the InChIKey of 7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde?
The InChIKey is XHNRSCUOZOQFEK-QTUCTXRJSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-15(2)19-7-9-28(19)24(30)18-13-26-23(16(18)3)21(6-8-25)32-17-4-5-20-22(12-17)31-11-10-27(20)14-29/h4-6,8,12-15,19,25-26H,7,9-11H2,1-3H3/b21-6+,25-8+.
What are the key properties of 7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde?
7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde has a molecular weight of 436.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 178115382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).