7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline

C14H12BrClFIN4 — CID 175816238

IUPAC7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline
SMILESFc1c(Br)c(I)cc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(Cl)nc12
InChIInChI=1S/C14H12BrClFIN4/c15-10-9(18)3-8-12(11(10)17)20-14(16)21-13(8)22-4-6-1-2-7(5-22)19-6/h3,6-7,19H,1-2,4-5H2/t6-,7+
InChIKeyHWCBTIWNAWEUSW-KNVOCYPGSA-N
MW497.54 g/mol
LogP3.73
Rot. Bonds1

About 7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline

7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline (PubChem CID 175816238) has the molecular formula C14H12BrClFIN4 and a molecular weight of 497.54 g/mol. Its IUPAC name is 7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline.

Molecular Properties

Compound Name7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline
PubChem CID175816238
Molecular FormulaC14H12BrClFIN4
Molecular Weight497.54 g/mol
Exact Mass495.90
IUPAC Name7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline
SMILESFc1c(Br)c(I)cc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(Cl)nc12
InChIInChI=1S/C14H12BrClFIN4/c15-10-9(18)3-8-12(11(10)17)20-14(16)21-13(8)22-4-6-1-2-7(5-22)19-6/h3,6-7,19H,1-2,4-5H2/t6-,7+
InChIKeyHWCBTIWNAWEUSW-KNVOCYPGSA-N
XLogP3.73
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane
CID 175510506
2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile
CID 163458270
2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile
CID 167581728
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,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
4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167162181
2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol
CID 175833372
2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 169228117
7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane
CID 169229135
7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one
CID 155244550
5-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521279

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline?
The IUPAC name of 7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline (CID 175816238) is 7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline.
What is the SMILES notation for 7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline?
The canonical SMILES for 7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline is Fc1c(Br)c(I)cc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(Cl)nc12.
What is the InChIKey of 7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline?
The InChIKey is HWCBTIWNAWEUSW-KNVOCYPGSA-N. The full InChI is InChI=1S/C14H12BrClFIN4/c15-10-9(18)3-8-12(11(10)17)20-14(16)21-13(8)22-4-6-1-2-7(5-22)19-6/h3,6-7,19H,1-2,4-5H2/t6-,7+.
What are the key properties of 7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline?
7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline has a molecular weight of 497.54 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline is sourced from PubChem (CID 175816238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).