(1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane

C14H10BrClF3N3O — CID 178101600

IUPAC(1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
SMILESFc1cc2c(N3CCOC[C@H]4[C@H](F)[C@H]43)nc(Cl)nc2c(F)c1Br
InChIInChI=1S/C14H10BrClF3N3O/c15-8-7(17)3-5-11(10(8)19)20-14(16)21-13(5)22-1-2-23-4-6-9(18)12(6)22/h3,6,9,12H,1-2,4H2/t6-,9-,12-/m0/s1
InChIKeyXYKBZGSZORNLMB-HQLZOWSPSA-N
MW408.61 g/mol
LogP3.50
Rot. Bonds1

About (1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane

(1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane (PubChem CID 178101600) has the molecular formula C14H10BrClF3N3O and a molecular weight of 408.61 g/mol. Its IUPAC name is (1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
PubChem CID178101600
Molecular FormulaC14H10BrClF3N3O
Molecular Weight408.61 g/mol
Exact Mass406.96
IUPAC Name(1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
SMILESFc1cc2c(N3CCOC[C@H]4[C@H](F)[C@H]43)nc(Cl)nc2c(F)c1Br
InChIInChI=1S/C14H10BrClF3N3O/c15-8-7(17)3-5-11(10(8)19)20-14(16)21-13(5)22-1-2-23-4-6-9(18)12(6)22/h3,6,9,12H,1-2,4H2/t6-,9-,12-/m0/s1
InChIKeyXYKBZGSZORNLMB-HQLZOWSPSA-N
XLogP3.50
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane with MolForge

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Related Compounds

(1R,7S,8R)-2-(2,7-dichloro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 177267548
2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101654
(7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
CID 176776221
(1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 176776217
(3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine
CID 172556442
4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane
CID 175510506
2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane
CID 178101246
6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane
CID 169126415
(1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride
CID 176951483
8-fluoro-7-(6-fluoro-5-methylisoquinolin-4-yl)-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951314
4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane
CID 166162600
7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline
CID 175816238

Frequently Asked Questions

What is the IUPAC name of (1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane?
The IUPAC name of (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) is (1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane.
What is the SMILES notation for (1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane?
The canonical SMILES for (1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane is Fc1cc2c(N3CCOC[C@H]4[C@H](F)[C@H]43)nc(Cl)nc2c(F)c1Br.
What is the InChIKey of (1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane?
The InChIKey is XYKBZGSZORNLMB-HQLZOWSPSA-N. The full InChI is InChI=1S/C14H10BrClF3N3O/c15-8-7(17)3-5-11(10(8)19)20-14(16)21-13(5)22-1-2-23-4-6-9(18)12(6)22/h3,6,9,12H,1-2,4H2/t6-,9-,12-/m0/s1.
What are the key properties of (1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane?
(1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane has a molecular weight of 408.61 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane is sourced from PubChem (CID 178101600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).