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

C25H27F2N3O3 — CID 125417030

IUPAC(3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(C(=O)NC3CCCCC3)C[C@H]21
InChIInChI=1S/C25H27F2N3O3/c1-29-21-13-30(25(32)28-17-5-3-2-4-6-17)14-23(21)33-22-11-15(7-9-19(22)24(29)31)18-10-8-16(26)12-20(18)27/h7-12,17,21,23H,2-6,13-14H2,1H3,(H,28,32)/t21-,23+/m1/s1
InChIKeyACFWFGAGSBDPRI-GGAORHGYSA-N
MW455.51 g/mol
LogP4.19
Rot. Bonds2

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

(3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide (PubChem CID 125417030) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is (3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
PubChem CID125417030
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Name(3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(C(=O)NC3CCCCC3)C[C@H]21
InChIInChI=1S/C25H27F2N3O3/c1-29-21-13-30(25(32)28-17-5-3-2-4-6-17)14-23(21)33-22-11-15(7-9-19(22)24(29)31)18-10-8-16(26)12-20(18)27/h7-12,17,21,23H,2-6,13-14H2,1H3,(H,28,32)/t21-,23+/m1/s1
InChIKeyACFWFGAGSBDPRI-GGAORHGYSA-N
XLogP4.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-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 (3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of (3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide (CID 125417030) is (3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for (3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for (3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide is CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(C(=O)NC3CCCCC3)C[C@H]21.
What is the InChIKey of (3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The InChIKey is ACFWFGAGSBDPRI-GGAORHGYSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-29-21-13-30(25(32)28-17-5-3-2-4-6-17)14-23(21)33-22-11-15(7-9-19(22)24(29)31)18-10-8-16(26)12-20(18)27/h7-12,17,21,23H,2-6,13-14H2,1H3,(H,28,32)/t21-,23+/m1/s1.
What are the key properties of (3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
(3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 125417030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).