6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole

C25H29ClN4O3 — CID 153362379

IUPAC6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole
SMILESC=CC(=O)N1CC(CN2C(=O)COc3cc(C=C)c(Cl)cc32)C1.CC/C=C\Cc1ccn[nH]1
InChIInChI=1S/C17H17ClN2O3.C8H12N2/c1-3-12-5-15-14(6-13(12)18)20(17(22)10-23-15)9-11-7-19(8-11)16(21)4-2;1-2-3-4-5-8-6-7-9-10-8/h3-6,11H,1-2,7-10H2;3-4,6-7H,2,5H2,1H3,(H,9,10)/b;4-3-
InChIKeyIBHVXUJULUUOMW-QGAMPUOQSA-N
MW468.99 g/mol
LogP4.27
Rot. Bonds7

About 6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole

6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole (PubChem CID 153362379) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is 6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole.

Molecular Properties

Compound Name6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole
PubChem CID153362379
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole
SMILESC=CC(=O)N1CC(CN2C(=O)COc3cc(C=C)c(Cl)cc32)C1.CC/C=C\Cc1ccn[nH]1
InChIInChI=1S/C17H17ClN2O3.C8H12N2/c1-3-12-5-15-14(6-13(12)18)20(17(22)10-23-15)9-11-7-19(8-11)16(21)4-2;1-2-3-4-5-8-6-7-9-10-8/h3-6,11H,1-2,7-10H2;3-4,6-7H,2,5H2,1H3,(H,9,10)/b;4-3-
InChIKeyIBHVXUJULUUOMW-QGAMPUOQSA-N
XLogP4.27
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 146247964
3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 171137356
(2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 163521790
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 143616065
1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 147945512
6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one
CID 146247939
3-[[1-(3-methylbenzoyl)azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 122274940
tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate
CID 146242675
3-[[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 122274782
[4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 146242332
6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one
CID 115209824
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
CID 86269796

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole?
The IUPAC name of 6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole (CID 153362379) is 6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole.
What is the SMILES notation for 6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole?
The canonical SMILES for 6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole is C=CC(=O)N1CC(CN2C(=O)COc3cc(C=C)c(Cl)cc32)C1.CC/C=C\Cc1ccn[nH]1.
What is the InChIKey of 6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole?
The InChIKey is IBHVXUJULUUOMW-QGAMPUOQSA-N. The full InChI is InChI=1S/C17H17ClN2O3.C8H12N2/c1-3-12-5-15-14(6-13(12)18)20(17(22)10-23-15)9-11-7-19(8-11)16(21)4-2;1-2-3-4-5-8-6-7-9-10-8/h3-6,11H,1-2,7-10H2;3-4,6-7H,2,5H2,1H3,(H,9,10)/b;4-3-.
What are the key properties of 6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole?
6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole has a molecular weight of 468.99 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole is sourced from PubChem (CID 153362379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).