5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide

C22H19F2N5O2 — CID 130317238

IUPAC5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CC2(CC2)c2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C22H19F2N5O2/c23-13-9-14-18(15(24)10-13)27-20(30)16(11-22(14)6-7-22)25-21(31)19-26-17(28-29-19)8-12-4-2-1-3-5-12/h1-5,9-10,16H,6-8,11H2,(H,25,31)(H,27,30)(H,26,28,29)/t16-/m0/s1
InChIKeyQJTZXUPZAXSWIC-INIZCTEOSA-N
MW423.42 g/mol
LogP2.85
Rot. Bonds4

About 5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 130317238) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID130317238
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CC2(CC2)c2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C22H19F2N5O2/c23-13-9-14-18(15(24)10-13)27-20(30)16(11-22(14)6-7-22)25-21(31)19-26-17(28-29-19)8-12-4-2-1-3-5-12/h1-5,9-10,16H,6-8,11H2,(H,25,31)(H,27,30)(H,26,28,29)/t16-/m0/s1
InChIKeyQJTZXUPZAXSWIC-INIZCTEOSA-N
XLogP2.85
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 130317238) is 5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CC2(CC2)c2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is QJTZXUPZAXSWIC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c23-13-9-14-18(15(24)10-13)27-20(30)16(11-22(14)6-7-22)25-21(31)19-26-17(28-29-19)8-12-4-2-1-3-5-12/h1-5,9-10,16H,6-8,11H2,(H,25,31)(H,27,30)(H,26,28,29)/t16-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130317238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).