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

C42H37BrF2N6O2 — CID 158590042

IUPAC8-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
SMILESC#Cc1ccc(F)cc1.CN1CCc2nc3cc(Br)ccc3c(=O)n2CC1.CN1CCc2nc3cc(C#Cc4ccc(F)cc4)ccc3c(=O)n2CC1
InChIInChI=1S/C21H18FN3O.C13H14BrN3O.C8H5F/c1-24-11-10-20-23-19-14-16(3-2-15-4-7-17(22)8-5-15)6-9-18(19)21(26)25(20)13-12-24;1-16-5-4-12-15-11-8-9(14)2-3-10(11)13(18)17(12)7-6-16;1-2-7-3-5-8(9)6-4-7/h4-9,14H,10-13H2,1H3;2-3,8H,4-7H2,1H3;1,3-6H
InChIKeyHUIGPHRMYVTTFF-UHFFFAOYSA-N
MW775.70 g/mol
LogP5.88
Rot. Bonds

About 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

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 (PubChem CID 158590042) has the molecular formula C42H37BrF2N6O2 and a molecular weight of 775.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID158590042
Molecular FormulaC42H37BrF2N6O2
Molecular Weight775.70 g/mol
Exact Mass774.21
IUPAC Name8-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
SMILESC#Cc1ccc(F)cc1.CN1CCc2nc3cc(Br)ccc3c(=O)n2CC1.CN1CCc2nc3cc(C#Cc4ccc(F)cc4)ccc3c(=O)n2CC1
InChIInChI=1S/C21H18FN3O.C13H14BrN3O.C8H5F/c1-24-11-10-20-23-19-14-16(3-2-15-4-7-17(22)8-5-15)6-9-18(19)21(26)25(20)13-12-24;1-16-5-4-12-15-11-8-9(14)2-3-10(11)13(18)17(12)7-6-16;1-2-7-3-5-8(9)6-4-7/h4-9,14H,10-13H2,1H3;2-3,8H,4-7H2,1H3;1,3-6H
InChIKeyHUIGPHRMYVTTFF-UHFFFAOYSA-N
XLogP5.88
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.70
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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'-[2-(2,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 58574494
3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 58574237
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
9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one
CID 53250280
9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one
CID 58574497
9-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one
CID 58574809
3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 90249528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1ccc(F)cc1.CN1CCc2nc3cc(Br)ccc3c(=O)n2CC1.CN1CCc2nc3cc(C#Cc4ccc(F)cc4)ccc3c(=O)n2CC1.
What is the InChIKey of 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?
The InChIKey is HUIGPHRMYVTTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O.C13H14BrN3O.C8H5F/c1-24-11-10-20-23-19-14-16(3-2-15-4-7-17(22)8-5-15)6-9-18(19)21(26)25(20)13-12-24;1-16-5-4-12-15-11-8-9(14)2-3-10(11)13(18)17(12)7-6-16;1-2-7-3-5-8(9)6-4-7/h4-9,14H,10-13H2,1H3;2-3,8H,4-7H2,1H3;1,3-6H.
What are the key properties of 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?
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 has a molecular weight of 775.70 g/mol, XLogP of 5.88, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158590042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).