1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride

C13H15Cl3N2 — CID 18992283

IUPAC1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride
SMILESCl.Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2
InChIInChI=1S/C13H14Cl2N2.ClH/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9;/h6-7H,1-5,8H2;1H
InChIKeyKPVQNWQDBLOUQW-UHFFFAOYSA-N
MW305.64 g/mol
LogP4.83
Rot. Bonds

About 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride

1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride (PubChem CID 18992283) has the molecular formula C13H15Cl3N2 and a molecular weight of 305.64 g/mol. Its IUPAC name is 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride.

Molecular Properties

Compound Name1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride
PubChem CID18992283
Molecular FormulaC13H15Cl3N2
Molecular Weight305.64 g/mol
Exact Mass304.03
IUPAC Name1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride
SMILESCl.Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2
InChIInChI=1S/C13H14Cl2N2.ClH/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9;/h6-7H,1-5,8H2;1H
InChIKeyKPVQNWQDBLOUQW-UHFFFAOYSA-N
XLogP4.83
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride?
The IUPAC name of 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride (CID 18992283) is 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride.
What is the SMILES notation for 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride?
The canonical SMILES for 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride is Cl.Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2.
What is the InChIKey of 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride?
The InChIKey is KPVQNWQDBLOUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2.ClH/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9;/h6-7H,1-5,8H2;1H.
What are the key properties of 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride?
1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride has a molecular weight of 305.64 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;hydrochloride is sourced from PubChem (CID 18992283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).