N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide

C21H19F2N5O2 — CID 134255327

IUPACN-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide
SMILESO=C1Nc2c(F)cc(F)cc2[C@H]2C[C@H]2[C@H]1NC(=O)N1CC(Cc2ccccc2)=NN1
InChIInChI=1S/C21H19F2N5O2/c22-12-7-15-14-9-16(14)19(20(29)24-18(15)17(23)8-12)25-21(30)28-10-13(26-27-28)6-11-4-2-1-3-5-11/h1-5,7-8,14,16,19,27H,6,9-10H2,(H,24,29)(H,25,30)/t14-,16-,19-/m1/s1
InChIKeyQOYXBPHTQCPLPP-IDHHARJASA-N
MW411.41 g/mol
LogP2.52
Rot. Bonds3

About N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide

N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide (PubChem CID 134255327) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide
PubChem CID134255327
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC NameN-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide
SMILESO=C1Nc2c(F)cc(F)cc2[C@H]2C[C@H]2[C@H]1NC(=O)N1CC(Cc2ccccc2)=NN1
InChIInChI=1S/C21H19F2N5O2/c22-12-7-15-14-9-16(14)19(20(29)24-18(15)17(23)8-12)25-21(30)28-10-13(26-27-28)6-11-4-2-1-3-5-11/h1-5,7-8,14,16,19,27H,6,9-10H2,(H,24,29)(H,25,30)/t14-,16-,19-/m1/s1
InChIKeyQOYXBPHTQCPLPP-IDHHARJASA-N
XLogP2.52
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide?
The IUPAC name of N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide (CID 134255327) is N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide.
What is the SMILES notation for N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide?
The canonical SMILES for N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide is O=C1Nc2c(F)cc(F)cc2[C@H]2C[C@H]2[C@H]1NC(=O)N1CC(Cc2ccccc2)=NN1.
What is the InChIKey of N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide?
The InChIKey is QOYXBPHTQCPLPP-IDHHARJASA-N. The full InChI is InChI=1S/C21H19F2N5O2/c22-12-7-15-14-9-16(14)19(20(29)24-18(15)17(23)8-12)25-21(30)28-10-13(26-27-28)6-11-4-2-1-3-5-11/h1-5,7-8,14,16,19,27H,6,9-10H2,(H,24,29)(H,25,30)/t14-,16-,19-/m1/s1.
What are the key properties of N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide?
N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide has a molecular weight of 411.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide is sourced from PubChem (CID 134255327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).