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

C24H23ClN4O2 — CID 166553034

IUPAC9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(C)ccc54)cc3C2)cn1
InChIInChI=1S/C24H23ClN4O2/c1-16-3-4-22-18(9-16)5-6-29(22)20-10-19-15-28(7-8-31-23(19)21(25)11-20)14-17-12-26-24(30-2)27-13-17/h3-6,9-13H,7-8,14-15H2,1-2H3
InChIKeyCGXIXUSGDIBOSE-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.79
Rot. Bonds4

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

9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 166553034) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID166553034
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(C)ccc54)cc3C2)cn1
InChIInChI=1S/C24H23ClN4O2/c1-16-3-4-22-18(9-16)5-6-29(22)20-10-19-15-28(7-8-31-23(19)21(25)11-20)14-17-12-26-24(30-2)27-13-17/h3-6,9-13H,7-8,14-15H2,1-2H3
InChIKeyCGXIXUSGDIBOSE-UHFFFAOYSA-N
XLogP4.79
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 166553034) is 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(C)ccc54)cc3C2)cn1.
What is the InChIKey of 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is CGXIXUSGDIBOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-16-3-4-22-18(9-16)5-6-29(22)20-10-19-15-28(7-8-31-23(19)21(25)11-20)14-17-12-26-24(30-2)27-13-17/h3-6,9-13H,7-8,14-15H2,1-2H3.
What are the key properties of 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 434.93 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 166553034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).