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

C13H14ClFN2 — CID 18992424

IUPAC3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFc1cc(Cl)cc2c1CN1CCCCCC1=N2
InChIInChI=1S/C13H14ClFN2/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
InChIKeyBOOULYJCFWOPHR-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.90
Rot. Bonds

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

3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 18992424) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID18992424
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFc1cc(Cl)cc2c1CN1CCCCCC1=N2
InChIInChI=1S/C13H14ClFN2/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
InChIKeyBOOULYJCFWOPHR-UHFFFAOYSA-N
XLogP3.90
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 18992424) is 3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is Fc1cc(Cl)cc2c1CN1CCCCCC1=N2.
What is the InChIKey of 3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is BOOULYJCFWOPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/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.
What are the key properties of 3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 252.72 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 18992424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).