8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide

C22H21F2N3O3 — CID 162801182

IUPAC8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
SMILESC=CCNC(=O)N1CC2Oc3cc(-c4ccc(F)cc4F)ccc3C(=O)N(C)C2C1
InChIInChI=1S/C22H21F2N3O3/c1-3-8-25-22(29)27-11-18-20(12-27)30-19-9-13(4-6-16(19)21(28)26(18)2)15-7-5-14(23)10-17(15)24/h3-7,9-10,18,20H,1,8,11-12H2,2H3,(H,25,29)
InChIKeyDHYNPNRBIXMTIU-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.04
Rot. Bonds3

About 8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide

8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide (PubChem CID 162801182) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
PubChem CID162801182
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
SMILESC=CCNC(=O)N1CC2Oc3cc(-c4ccc(F)cc4F)ccc3C(=O)N(C)C2C1
InChIInChI=1S/C22H21F2N3O3/c1-3-8-25-22(29)27-11-18-20(12-27)30-19-9-13(4-6-16(19)21(28)26(18)2)15-7-5-14(23)10-17(15)24/h3-7,9-10,18,20H,1,8,11-12H2,2H3,(H,25,29)
InChIKeyDHYNPNRBIXMTIU-UHFFFAOYSA-N
XLogP3.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide (CID 162801182) is 8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide is C=CCNC(=O)N1CC2Oc3cc(-c4ccc(F)cc4F)ccc3C(=O)N(C)C2C1.
What is the InChIKey of 8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The InChIKey is DHYNPNRBIXMTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-3-8-25-22(29)27-11-18-20(12-27)30-19-9-13(4-6-16(19)21(28)26(18)2)15-7-5-14(23)10-17(15)24/h3-7,9-10,18,20H,1,8,11-12H2,2H3,(H,25,29).
What are the key properties of 8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 162801182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).