3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

C42H39BrF2N4 — CID 158909720

IUPAC3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESBrc1ccc2c(c1)N=C1CCCCCN1C2.C#Cc1ccc(F)cc1.Fc1ccc(C#Cc2ccc3c(c2)N=C2CCCCCN2C3)cc1
InChIInChI=1S/C21H19FN2.C13H15BrN2.C8H5F/c22-19-11-8-16(9-12-19)5-6-17-7-10-18-15-24-13-3-1-2-4-21(24)23-20(18)14-17;14-11-6-5-10-9-16-7-3-1-2-4-13(16)15-12(10)8-11;1-2-7-3-5-8(9)6-4-7/h7-12,14H,1-4,13,15H2;5-6,8H,1-4,7,9H2;1,3-6H
InChIKeyJGMJXVQCRCDGJJ-UHFFFAOYSA-N
MW717.70 g/mol
LogP10.32
Rot. Bonds

About 3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 158909720) has the molecular formula C42H39BrF2N4 and a molecular weight of 717.70 g/mol. Its IUPAC name is 3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID158909720
Molecular FormulaC42H39BrF2N4
Molecular Weight717.70 g/mol
Exact Mass716.23
IUPAC Name3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESBrc1ccc2c(c1)N=C1CCCCCN1C2.C#Cc1ccc(F)cc1.Fc1ccc(C#Cc2ccc3c(c2)N=C2CCCCCN2C3)cc1
InChIInChI=1S/C21H19FN2.C13H15BrN2.C8H5F/c22-19-11-8-16(9-12-19)5-6-17-7-10-18-15-24-13-3-1-2-4-21(24)23-20(18)14-17;14-11-6-5-10-9-16-7-3-1-2-4-13(16)15-12(10)8-11;1-2-7-3-5-8(9)6-4-7/h7-12,14H,1-4,13,15H2;5-6,8H,1-4,7,9H2;1,3-6H
InChIKeyJGMJXVQCRCDGJJ-UHFFFAOYSA-N
XLogP10.32
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.70
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline with MolForge

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Related Compounds

6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 10241903
1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 18992740
6-bromo-8-fluoro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline
CID 18992202
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-6-ol
CID 130034310
6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide
CID 140735901
8-bromo-3-methyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one;1-ethynyl-4-fluorobenzene;8-[2-(4-fluorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 158590042
3,4-dibromo-7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazoline
CID 54322248
9-bromo-3-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazocino[8,1-b]quinazolin-12-one;11-bromo-3-methyl-2,4,5,6-tetrahydro-1H-[1,5]diazocino[2,1-b]quinazolin-8-one;1-ethynyl-4-fluorobenzene;9-[2-(4-fluorophenyl)ethynyl]-3-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazocino[8,1-b]quinazolin-12-one;11-[2-(4-fluorophenyl)ethynyl]-3-methyl-2,4,5,6-tetrahydro-1H-[1,5]diazocino[2,1-b]quinazolin-8-one;dihydrochloride
CID 161377842
1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 59747509
1-fluoro-7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazoline
CID 18992546
1-bromo-7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazoline
CID 18992664
2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol
CID 44537693

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 158909720) is 3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is Brc1ccc2c(c1)N=C1CCCCCN1C2.C#Cc1ccc(F)cc1.Fc1ccc(C#Cc2ccc3c(c2)N=C2CCCCCN2C3)cc1.
What is the InChIKey of 3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is JGMJXVQCRCDGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2.C13H15BrN2.C8H5F/c22-19-11-8-16(9-12-19)5-6-17-7-10-18-15-24-13-3-1-2-4-21(24)23-20(18)14-17;14-11-6-5-10-9-16-7-3-1-2-4-13(16)15-12(10)8-11;1-2-7-3-5-8(9)6-4-7/h7-12,14H,1-4,13,15H2;5-6,8H,1-4,7,9H2;1,3-6H.
What are the key properties of 3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 717.70 g/mol, XLogP of 10.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline;1-ethynyl-4-fluorobenzene;3-[2-(4-fluorophenyl)ethynyl]-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 158909720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).