9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine

C21H17Cl2N3 — CID 13225506

IUPAC9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine
SMILESCC(C)c1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C21H17Cl2N3/c1-12(2)21-25-11-13-10-24-20(16-5-3-4-6-18(16)23)17-9-14(22)7-8-15(17)19(13)26-21/h3-9,11-12H,10H2,1-2H3
InChIKeyJGLJLXXDZJAPHH-UHFFFAOYSA-N
MW382.29 g/mol
LogP5.92
Rot. Bonds2

About 9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine

9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine (PubChem CID 13225506) has the molecular formula C21H17Cl2N3 and a molecular weight of 382.29 g/mol. Its IUPAC name is 9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine.

Molecular Properties

Compound Name9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine
PubChem CID13225506
Molecular FormulaC21H17Cl2N3
Molecular Weight382.29 g/mol
Exact Mass381.08
IUPAC Name9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine
SMILESCC(C)c1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C21H17Cl2N3/c1-12(2)21-25-11-13-10-24-20(16-5-3-4-6-18(16)23)17-9-14(22)7-8-15(17)19(13)26-21/h3-9,11-12H,10H2,1-2H3
InChIKeyJGLJLXXDZJAPHH-UHFFFAOYSA-N
XLogP5.92
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine?
The IUPAC name of 9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine (CID 13225506) is 9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine.
What is the SMILES notation for 9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine?
The canonical SMILES for 9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine is CC(C)c1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine?
The InChIKey is JGLJLXXDZJAPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3/c1-12(2)21-25-11-13-10-24-20(16-5-3-4-6-18(16)23)17-9-14(22)7-8-15(17)19(13)26-21/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine?
9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine has a molecular weight of 382.29 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-chlorophenyl)-2-propan-2-yl-5H-pyrimido[5,4-d][2]benzazepine is sourced from PubChem (CID 13225506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).