6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

C26H21Br2ClFN3O2 — CID 126342619

IUPAC6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C26H21Br2ClFN3O2/c1-3-15(2)25-32-23-9-8-18(27)11-20(23)26(34)33(25)31-13-17-10-19(29)12-21(28)24(17)35-14-16-6-4-5-7-22(16)30/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1
InChIKeySVXQRSOWVYACDC-HNNXBMFYSA-N
MW621.73 g/mol
LogP7.69
Rot. Bonds7

About 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126342619) has the molecular formula C26H21Br2ClFN3O2 and a molecular weight of 621.73 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
PubChem CID126342619
Molecular FormulaC26H21Br2ClFN3O2
Molecular Weight621.73 g/mol
Exact Mass618.97
IUPAC Name6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C26H21Br2ClFN3O2/c1-3-15(2)25-32-23-9-8-18(27)11-20(23)26(34)33(25)31-13-17-10-19(29)12-21(28)24(17)35-14-16-6-4-5-7-22(16)30/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1
InChIKeySVXQRSOWVYACDC-HNNXBMFYSA-N
XLogP7.69
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126328421
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126329089
6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126334238
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318253
6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126330481
6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126340134
6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126332292
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126325834
2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid
CID 126330064
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126327452
(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126316099
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126327824

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126342619) is 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The InChIKey is SVXQRSOWVYACDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H21Br2ClFN3O2/c1-3-15(2)25-32-23-9-8-18(27)11-20(23)26(34)33(25)31-13-17-10-19(29)12-21(28)24(17)35-14-16-6-4-5-7-22(16)30/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1.
What are the key properties of 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 621.73 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126342619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).