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

C80H79Br2Cl2F3N12O4 — CID 161377842

IUPAC9-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
SMILESC#Cc1ccc(F)cc1.CN1CCCc2nc3cc(Br)ccc3c(=O)n2CC1.CN1CCCc2nc3cc(C#Cc4ccc(F)cc4)ccc3c(=O)n2CC1.CN1CCCn2c(nc3cc(Br)ccc3c2=O)CC1.CN1CCCn2c(nc3cc(C#Cc4ccc(F)cc4)ccc3c2=O)CC1.Cl.Cl
InChIInChI=1S/2C22H20FN3O.2C14H16BrN3O.C8H5F.2ClH/c1-25-12-2-13-26-21(11-14-25)24-20-15-17(7-10-19(20)22(26)27)4-3-16-5-8-18(23)9-6-16;1-25-12-2-3-21-24-20-15-17(5-4-16-6-9-18(23)10-7-16)8-11-19(20)22(27)26(21)14-13-25;1-17-6-2-7-18-13(5-8-17)16-12-9-10(15)3-4-11(12)14(18)19;1-17-6-2-3-13-16-12-9-10(15)4-5-11(12)14(19)18(13)8-7-17;1-2-7-3-5-8(9)6-4-7;;/h5-10,15H,2,11-14H2,1H3;6-11,15H,2-3,12-14H2,1H3;3-4,9H,2,5-8H2,1H3;4-5,9H,2-3,6-8H2,1H3;1,3-6H;2*1H
InChIKeyKHQLLGAXJXFUEG-UHFFFAOYSA-N
MW1560.30 g/mol
LogP12.35
Rot. Bonds

About 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

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 (PubChem CID 161377842) has the molecular formula C80H79Br2Cl2F3N12O4 and a molecular weight of 1560.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID161377842
Molecular FormulaC80H79Br2Cl2F3N12O4
Molecular Weight1560.30 g/mol
Exact Mass1556.40
IUPAC Name9-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
SMILESC#Cc1ccc(F)cc1.CN1CCCc2nc3cc(Br)ccc3c(=O)n2CC1.CN1CCCc2nc3cc(C#Cc4ccc(F)cc4)ccc3c(=O)n2CC1.CN1CCCn2c(nc3cc(Br)ccc3c2=O)CC1.CN1CCCn2c(nc3cc(C#Cc4ccc(F)cc4)ccc3c2=O)CC1.Cl.Cl
InChIInChI=1S/2C22H20FN3O.2C14H16BrN3O.C8H5F.2ClH/c1-25-12-2-13-26-21(11-14-25)24-20-15-17(7-10-19(20)22(26)27)4-3-16-5-8-18(23)9-6-16;1-25-12-2-3-21-24-20-15-17(5-4-16-6-9-18(23)10-7-16)8-11-19(20)22(27)26(21)14-13-25;1-17-6-2-7-18-13(5-8-17)16-12-9-10(15)3-4-11(12)14(18)19;1-17-6-2-3-13-16-12-9-10(15)4-5-11(12)14(19)18(13)8-7-17;1-2-7-3-5-8(9)6-4-7;;/h5-10,15H,2,11-14H2,1H3;6-11,15H,2-3,12-14H2,1H3;3-4,9H,2,5-8H2,1H3;4-5,9H,2-3,6-8H2,1H3;1,3-6H;2*1H
InChIKeyKHQLLGAXJXFUEG-UHFFFAOYSA-N
XLogP12.35
TPSA152.52 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001560.30
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one
CID 123302834
2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride
CID 159215604
6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 58574855
1-bromobutane;9-bromo-2-butyl-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one;9-bromo-1,2,3,4-tetrahydropyrazino[2,1-b]quinazolin-6-one;bis(2-butyl-9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one);deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;dihydrochloride
CID 160653306
3-bromoprop-1-ene;9-bromo-2-prop-2-enyl-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one;9-bromo-1,2,3,4-tetrahydropyrazino[2,1-b]quinazolin-6-one;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;9-[2-(3-fluorophenyl)ethynyl]-2-prop-2-enyl-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one
CID 161492969
3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 58574781
3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 58574237
N'-(4-fluorobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 58574387
3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 58574138
3'-[2-(2,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 58574494
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525957

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1ccc(F)cc1.CN1CCCc2nc3cc(Br)ccc3c(=O)n2CC1.CN1CCCc2nc3cc(C#Cc4ccc(F)cc4)ccc3c(=O)n2CC1.CN1CCCn2c(nc3cc(Br)ccc3c2=O)CC1.CN1CCCn2c(nc3cc(C#Cc4ccc(F)cc4)ccc3c2=O)CC1.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is KHQLLGAXJXFUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20FN3O.2C14H16BrN3O.C8H5F.2ClH/c1-25-12-2-13-26-21(11-14-25)24-20-15-17(7-10-19(20)22(26)27)4-3-16-5-8-18(23)9-6-16;1-25-12-2-3-21-24-20-15-17(5-4-16-6-9-18(23)10-7-16)8-11-19(20)22(27)26(21)14-13-25;1-17-6-2-7-18-13(5-8-17)16-12-9-10(15)3-4-11(12)14(18)19;1-17-6-2-3-13-16-12-9-10(15)4-5-11(12)14(19)18(13)8-7-17;1-2-7-3-5-8(9)6-4-7;;/h5-10,15H,2,11-14H2,1H3;6-11,15H,2-3,12-14H2,1H3;3-4,9H,2,5-8H2,1H3;4-5,9H,2-3,6-8H2,1H3;1,3-6H;2*1H.
What are the key properties of 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?
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 has a molecular weight of 1560.30 g/mol, XLogP of 12.35, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161377842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).