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

C13H14ClFN2 — CID 67837044

IUPAC3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFC1c2ccc(Cl)cc2N=C2CCCCCN21
InChIInChI=1S/C13H14ClFN2/c14-9-5-6-10-11(8-9)16-12-4-2-1-3-7-17(12)13(10)15/h5-6,8,13H,1-4,7H2
InChIKeyREUSERWICIBFCP-UHFFFAOYSA-N
MW252.72 g/mol
LogP4.23
Rot. Bonds

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

3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 67837044) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID67837044
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFC1c2ccc(Cl)cc2N=C2CCCCCN21
InChIInChI=1S/C13H14ClFN2/c14-9-5-6-10-11(8-9)16-12-4-2-1-3-7-17(12)13(10)15/h5-6,8,13H,1-4,7H2
InChIKeyREUSERWICIBFCP-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 ≤ 500252.72
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 9838284
CID 9838284
CID 18992283
CID 18992283
CID 18992275
CID 18992275
CID 44577141
CID 44577141
CID 44577142
CID 44577142
CID 44577143
CID 44577143
CID 44577144
CID 44577144
CID 44577145
CID 44577145
CID 46905532
CID 46905532
CID 10241903
CID 10241903
CID 10243146
CID 10243146
CID 12344042
CID 12344042

Frequently Asked Questions

What is the IUPAC name of 3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 67837044) is 3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is FC1c2ccc(Cl)cc2N=C2CCCCCN21.
What is the InChIKey of 3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is REUSERWICIBFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c14-9-5-6-10-11(8-9)16-12-4-2-1-3-7-17(12)13(10)15/h5-6,8,13H,1-4,7H2.
What are the key properties of 3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 252.72 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 3-chloro-12-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 67837044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).