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

C23H29N5O3 — CID 125418039

IUPAC(3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
SMILESCN1C(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CN(C(=O)NC3CCCCC3)C[C@H]21
InChIInChI=1S/C23H29N5O3/c1-26-12-16(11-24-26)15-8-9-18-20(10-15)31-21-14-28(13-19(21)27(2)22(18)29)23(30)25-17-6-4-3-5-7-17/h8-12,17,19,21H,3-7,13-14H2,1-2H3,(H,25,30)/t19-,21+/m1/s1
InChIKeyNOOCULVTEIJMTH-CTNGQTDRSA-N
MW423.52 g/mol
LogP2.65
Rot. Bonds2

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

(3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide (PubChem CID 125418039) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is (3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
PubChem CID125418039
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name(3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
SMILESCN1C(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CN(C(=O)NC3CCCCC3)C[C@H]21
InChIInChI=1S/C23H29N5O3/c1-26-12-16(11-24-26)15-8-9-18-20(10-15)31-21-14-28(13-19(21)27(2)22(18)29)23(30)25-17-6-4-3-5-7-17/h8-12,17,19,21H,3-7,13-14H2,1-2H3,(H,25,30)/t19-,21+/m1/s1
InChIKeyNOOCULVTEIJMTH-CTNGQTDRSA-N
XLogP2.65
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-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-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of (3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide (CID 125418039) is (3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-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-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for (3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide is CN1C(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CN(C(=O)NC3CCCCC3)C[C@H]21.
What is the InChIKey of (3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The InChIKey is NOOCULVTEIJMTH-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-26-12-16(11-24-26)15-8-9-18-20(10-15)31-21-14-28(13-19(21)27(2)22(18)29)23(30)25-17-6-4-3-5-7-17/h8-12,17,19,21H,3-7,13-14H2,1-2H3,(H,25,30)/t19-,21+/m1/s1.
What are the key properties of (3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
(3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-N-cyclohexyl-4-methyl-8-(1-methylpyrazol-4-yl)-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 125418039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).