N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide

C21H17F2N5O2 — CID 130317230

IUPACN-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide
SMILESO=C(N[C@@H]1C(=O)Nc2c(F)cc(F)cc2[C@@H]2C[C@H]12)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C21H17F2N5O2/c22-12-6-14-13-8-15(13)19(21(30)24-18(14)16(23)7-12)25-20(29)17-10-28(27-26-17)9-11-4-2-1-3-5-11/h1-7,10,13,15,19H,8-9H2,(H,24,30)(H,25,29)/t13-,15-,19-/m0/s1
InChIKeyGTXMYIKIAJZEIP-RFUYNDQBSA-N
MW409.40 g/mol
LogP2.46
Rot. Bonds4

About N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide

N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide (PubChem CID 130317230) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide
PubChem CID130317230
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide
SMILESO=C(N[C@@H]1C(=O)Nc2c(F)cc(F)cc2[C@@H]2C[C@H]12)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C21H17F2N5O2/c22-12-6-14-13-8-15(13)19(21(30)24-18(14)16(23)7-12)25-20(29)17-10-28(27-26-17)9-11-4-2-1-3-5-11/h1-7,10,13,15,19H,8-9H2,(H,24,30)(H,25,29)/t13-,15-,19-/m0/s1
InChIKeyGTXMYIKIAJZEIP-RFUYNDQBSA-N
XLogP2.46
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide?
The IUPAC name of N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide (CID 130317230) is N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide.
What is the SMILES notation for N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide?
The canonical SMILES for N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide is O=C(N[C@@H]1C(=O)Nc2c(F)cc(F)cc2[C@@H]2C[C@H]12)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide?
The InChIKey is GTXMYIKIAJZEIP-RFUYNDQBSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c22-12-6-14-13-8-15(13)19(21(30)24-18(14)16(23)7-12)25-20(29)17-10-28(27-26-17)9-11-4-2-1-3-5-11/h1-7,10,13,15,19H,8-9H2,(H,24,30)(H,25,29)/t13-,15-,19-/m0/s1.
What are the key properties of N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide?
N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-benzyltriazole-4-carboxamide is sourced from PubChem (CID 130317230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).