4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane

C13H10BrClF2IN3O — CID 175510506

IUPAC4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane
SMILESFc1c(Br)c(I)cc2c(N3CCCOC(F)C3)nc(Cl)nc12
InChIInChI=1S/C13H10BrClF2IN3O/c14-9-7(18)4-6-11(10(9)17)19-13(15)20-12(6)21-2-1-3-22-8(16)5-21/h4,8H,1-3,5H2
InChIKeyVROAMNFPJYIXFH-UHFFFAOYSA-N
MW504.50 g/mol
LogP4.31
Rot. Bonds1

About 4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane

4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane (PubChem CID 175510506) has the molecular formula C13H10BrClF2IN3O and a molecular weight of 504.50 g/mol. Its IUPAC name is 4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane.

Molecular Properties

Compound Name4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane
PubChem CID175510506
Molecular FormulaC13H10BrClF2IN3O
Molecular Weight504.50 g/mol
Exact Mass502.87
IUPAC Name4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane
SMILESFc1c(Br)c(I)cc2c(N3CCCOC(F)C3)nc(Cl)nc12
InChIInChI=1S/C13H10BrClF2IN3O/c14-9-7(18)4-6-11(10(9)17)19-13(15)20-12(6)21-2-1-3-22-8(16)5-21/h4,8H,1-3,5H2
InChIKeyVROAMNFPJYIXFH-UHFFFAOYSA-N
XLogP4.31
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane with MolForge

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Related Compounds

7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline
CID 175816238
2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile
CID 167581728
2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile
CID 163458270
4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane
CID 166162600
7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline
CID 167041013
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
(1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101600
2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101654
tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 171422996
6,8-dibromo-2-chloro-4-pyrrolidin-1-ylquinazoline
CID 114692806
[(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate
CID 176897274
7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline
CID 177213366

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane?
The IUPAC name of 4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane (CID 175510506) is 4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane.
What is the SMILES notation for 4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane?
The canonical SMILES for 4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane is Fc1c(Br)c(I)cc2c(N3CCCOC(F)C3)nc(Cl)nc12.
What is the InChIKey of 4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane?
The InChIKey is VROAMNFPJYIXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF2IN3O/c14-9-7(18)4-6-11(10(9)17)19-13(15)20-12(6)21-2-1-3-22-8(16)5-21/h4,8H,1-3,5H2.
What are the key properties of 4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane?
4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane has a molecular weight of 504.50 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane is sourced from PubChem (CID 175510506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).