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

C13H15ClN2 — CID 10243146

IUPAC3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESClc1ccc2c(c1)N=C1CCCCCN1C2
InChIInChI=1S/C13H15ClN2/c14-11-6-5-10-9-16-7-3-1-2-4-13(16)15-12(10)8-11/h5-6,8H,1-4,7,9H2
InChIKeyJHFVYQMIQHRAQS-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.76
Rot. Bonds

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

3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 10243146) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID10243146
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESClc1ccc2c(c1)N=C1CCCCCN1C2
InChIInChI=1S/C13H15ClN2/c14-11-6-5-10-9-16-7-3-1-2-4-13(16)15-12(10)8-11/h5-6,8H,1-4,7,9H2
InChIKeyJHFVYQMIQHRAQS-UHFFFAOYSA-N
XLogP3.76
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline with MolForge

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Related Compounds

CI-1002
CID 9838284
CI-1002 hydrochloride
CID 18992283
3-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline
CID 18992275
N-[6-Chloro-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-ylidene]butane-1,4-diamine
CID 44577141
N-[6-Chloro-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-ylidene]pentane-1,5-diamine
CID 44577142
N-[6-Chloro-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-ylidene]hexane-1,6-diamine
CID 44577143
N-[6-Chloro-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-ylidene]heptane-1,7-diamine
CID 44577144
N-[6-Chloro-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-ylidene]octane-1,8-diamine
CID 44577145
2-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline
CID 46905532
6,7,8,9,10,12-Hexahydroazepino[2,1-b]quinazoline
CID 10241903
2-Chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 12344042
N-[6-Chloro-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-ylidene]-1-butanamine
CID 16082581

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 10243146) is 3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is Clc1ccc2c(c1)N=C1CCCCCN1C2.
What is the InChIKey of 3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is JHFVYQMIQHRAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c14-11-6-5-10-9-16-7-3-1-2-4-13(16)15-12(10)8-11/h5-6,8H,1-4,7,9H2.
What are the key properties of 3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 234.73 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 10243146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).