1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline

C14H15ClN2 — CID 46905531

IUPAC1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline
SMILESC=C1c2c(Cl)cccc2N=C2CCCCCN12
InChIInChI=1S/C14H15ClN2/c1-10-14-11(15)6-5-7-12(14)16-13-8-3-2-4-9-17(10)13/h5-7H,1-4,8-9H2
InChIKeyKJIWSJOEJZNLAR-UHFFFAOYSA-N
MW246.74 g/mol
LogP4.23
Rot. Bonds

About 1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline

1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline (PubChem CID 46905531) has the molecular formula C14H15ClN2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline.

Molecular Properties

Compound Name1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline
PubChem CID46905531
Molecular FormulaC14H15ClN2
Molecular Weight246.74 g/mol
Exact Mass246.09
IUPAC Name1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline
SMILESC=C1c2c(Cl)cccc2N=C2CCCCCN12
InChIInChI=1S/C14H15ClN2/c1-10-14-11(15)6-5-7-12(14)16-13-8-3-2-4-9-17(10)13/h5-7H,1-4,8-9H2
InChIKeyKJIWSJOEJZNLAR-UHFFFAOYSA-N
XLogP4.23
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline?
The IUPAC name of 1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline (CID 46905531) is 1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline.
What is the SMILES notation for 1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline?
The canonical SMILES for 1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline is C=C1c2c(Cl)cccc2N=C2CCCCCN12.
What is the InChIKey of 1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline?
The InChIKey is KJIWSJOEJZNLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2/c1-10-14-11(15)6-5-7-12(14)16-13-8-3-2-4-9-17(10)13/h5-7H,1-4,8-9H2.
What are the key properties of 1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline?
1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline has a molecular weight of 246.74 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-12-methylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline is sourced from PubChem (CID 46905531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).