N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide

C24H20FN5O2 — CID 139268638

IUPACN-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)[C@H]2C[C@H]2c2cc(C#N)ccc21
InChIInChI=1S/C24H20FN5O2/c1-29-20-8-7-15(11-26)9-17(20)16-10-18(16)21(24(29)32)27-23(31)22-19(25)13-30(28-22)12-14-5-3-2-4-6-14/h2-9,13,16,18,21H,10,12H2,1H3,(H,27,31)/t16-,18-,21-/m0/s1
InChIKeyLMJGGPSKGNSVLA-MDKPJZGXSA-N
MW429.46 g/mol
LogP2.82
Rot. Bonds4

About N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide

N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide (PubChem CID 139268638) has the molecular formula C24H20FN5O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide
PubChem CID139268638
Molecular FormulaC24H20FN5O2
Molecular Weight429.46 g/mol
Exact Mass429.16
IUPAC NameN-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)[C@H]2C[C@H]2c2cc(C#N)ccc21
InChIInChI=1S/C24H20FN5O2/c1-29-20-8-7-15(11-26)9-17(20)16-10-18(16)21(24(29)32)27-23(31)22-19(25)13-30(28-22)12-14-5-3-2-4-6-14/h2-9,13,16,18,21H,10,12H2,1H3,(H,27,31)/t16-,18-,21-/m0/s1
InChIKeyLMJGGPSKGNSVLA-MDKPJZGXSA-N
XLogP2.82
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-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 N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide?
The IUPAC name of N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide (CID 139268638) is N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide.
What is the SMILES notation for N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide?
The canonical SMILES for N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)[C@H]2C[C@H]2c2cc(C#N)ccc21.
What is the InChIKey of N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide?
The InChIKey is LMJGGPSKGNSVLA-MDKPJZGXSA-N. The full InChI is InChI=1S/C24H20FN5O2/c1-29-20-8-7-15(11-26)9-17(20)16-10-18(16)21(24(29)32)27-23(31)22-19(25)13-30(28-22)12-14-5-3-2-4-6-14/h2-9,13,16,18,21H,10,12H2,1H3,(H,27,31)/t16-,18-,21-/m0/s1.
What are the key properties of N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide?
N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide has a molecular weight of 429.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1aS,2S,8bR)-7-cyano-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1-benzyl-4-fluoropyrazole-3-carboxamide is sourced from PubChem (CID 139268638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).