9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine

C18H13Cl2N3 — CID 13202327

IUPAC9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)NCc1cncnc1-2
InChIInChI=1S/C18H13Cl2N3/c19-12-5-6-13-15(7-12)18(14-3-1-2-4-16(14)20)22-9-11-8-21-10-23-17(11)13/h1-8,10,18,22H,9H2
InChIKeyDQNMSAQIDFHJEZ-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.64
Rot. Bonds1

About 9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine

9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine (PubChem CID 13202327) has the molecular formula C18H13Cl2N3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine.

Molecular Properties

Compound Name9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine
PubChem CID13202327
Molecular FormulaC18H13Cl2N3
Molecular Weight342.23 g/mol
Exact Mass341.05
IUPAC Name9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)NCc1cncnc1-2
InChIInChI=1S/C18H13Cl2N3/c19-12-5-6-13-15(7-12)18(14-3-1-2-4-16(14)20)22-9-11-8-21-10-23-17(11)13/h1-8,10,18,22H,9H2
InChIKeyDQNMSAQIDFHJEZ-UHFFFAOYSA-N
XLogP4.64
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine?
The IUPAC name of 9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine (CID 13202327) is 9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine.
What is the SMILES notation for 9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine?
The canonical SMILES for 9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine is Clc1ccc2c(c1)C(c1ccccc1Cl)NCc1cncnc1-2.
What is the InChIKey of 9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine?
The InChIKey is DQNMSAQIDFHJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3/c19-12-5-6-13-15(7-12)18(14-3-1-2-4-16(14)20)22-9-11-8-21-10-23-17(11)13/h1-8,10,18,22H,9H2.
What are the key properties of 9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine?
9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine has a molecular weight of 342.23 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine is sourced from PubChem (CID 13202327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).