9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C23H19ClF2N4O2 — CID 166553202

IUPAC9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)c(F)cc54)cc3C2)cn1
InChIInChI=1S/C23H19ClF2N4O2/c1-31-23-27-10-14(11-28-23)12-29-4-5-32-22-16(13-29)6-17(8-18(22)24)30-3-2-15-7-19(25)20(26)9-21(15)30/h2-3,6-11H,4-5,12-13H2,1H3
InChIKeyBOPMZZDGVZBNDJ-UHFFFAOYSA-N
MW456.88 g/mol
LogP4.76
Rot. Bonds4

About 9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 166553202) has the molecular formula C23H19ClF2N4O2 and a molecular weight of 456.88 g/mol. Its IUPAC name is 9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID166553202
Molecular FormulaC23H19ClF2N4O2
Molecular Weight456.88 g/mol
Exact Mass456.12
IUPAC Name9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)c(F)cc54)cc3C2)cn1
InChIInChI=1S/C23H19ClF2N4O2/c1-31-23-27-10-14(11-28-23)12-29-4-5-32-22-16(13-29)6-17(8-18(22)24)30-3-2-15-7-19(25)20(26)9-21(15)30/h2-3,6-11H,4-5,12-13H2,1H3
InChIKeyBOPMZZDGVZBNDJ-UHFFFAOYSA-N
XLogP4.76
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-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 9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 166553202) is 9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)c(F)cc54)cc3C2)cn1.
What is the InChIKey of 9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is BOPMZZDGVZBNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O2/c1-31-23-27-10-14(11-28-23)12-29-4-5-32-22-16(13-29)6-17(8-18(22)24)30-3-2-15-7-19(25)20(26)9-21(15)30/h2-3,6-11H,4-5,12-13H2,1H3.
What are the key properties of 9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 456.88 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 166553202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).