10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine

C16H17BFN5O — CID 123458601

IUPAC10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine
SMILESCc1nc(-c2bn3c(n2)-c2cc(F)ccc2OCC3)n(C(C)C)n1
InChIInChI=1S/C16H17BFN5O/c1-9(2)23-16(19-10(3)21-23)14-17-22-6-7-24-13-5-4-11(18)8-12(13)15(22)20-14/h4-5,8-9H,6-7H2,1-3H3
InChIKeyIVMCDSVDIJAQSD-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.57
Rot. Bonds2

About 10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine

10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine (PubChem CID 123458601) has the molecular formula C16H17BFN5O and a molecular weight of 325.16 g/mol. Its IUPAC name is 10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine
PubChem CID123458601
Molecular FormulaC16H17BFN5O
Molecular Weight325.16 g/mol
Exact Mass325.15
IUPAC Name10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine
SMILESCc1nc(-c2bn3c(n2)-c2cc(F)ccc2OCC3)n(C(C)C)n1
InChIInChI=1S/C16H17BFN5O/c1-9(2)23-16(19-10(3)21-23)14-17-22-6-7-24-13-5-4-11(18)8-12(13)15(22)20-14/h4-5,8-9H,6-7H2,1-3H3
InChIKeyIVMCDSVDIJAQSD-UHFFFAOYSA-N
XLogP2.57
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine 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 10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine?
The IUPAC name of 10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine (CID 123458601) is 10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine.
What is the SMILES notation for 10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine?
The canonical SMILES for 10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine is Cc1nc(-c2bn3c(n2)-c2cc(F)ccc2OCC3)n(C(C)C)n1.
What is the InChIKey of 10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine?
The InChIKey is IVMCDSVDIJAQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BFN5O/c1-9(2)23-16(19-10(3)21-23)14-17-22-6-7-24-13-5-4-11(18)8-12(13)15(22)20-14/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine?
10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine has a molecular weight of 325.16 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine is sourced from PubChem (CID 123458601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).