7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine

C26H29BFN3O3 — CID 162777046

IUPAC7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
SMILESCOc1ccc(B2O[C@@]3(C)C[C@H]4C[C@H](C4(C)C)[C@@]3(C)O2)c(F)c1-c1ccc2c(N)cnnc2c1
InChIInChI=1S/C26H29BFN3O3/c1-24(2)15-11-21(24)26(4)25(3,12-15)33-27(34-26)17-8-9-20(32-5)22(23(17)28)14-6-7-16-18(29)13-30-31-19(16)10-14/h6-10,13,15,21H,11-12H2,1-5H3,(H2,29,31)/t15-,21-,25+,26-/m1/s1
InChIKeyYKSMRTCFENWQKA-YWBSNGEMSA-N
MW461.35 g/mol
LogP4.35
Rot. Bonds3

About 7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine

7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine (PubChem CID 162777046) has the molecular formula C26H29BFN3O3 and a molecular weight of 461.35 g/mol. Its IUPAC name is 7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine.

Molecular Properties

Compound Name7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
PubChem CID162777046
Molecular FormulaC26H29BFN3O3
Molecular Weight461.35 g/mol
Exact Mass461.23
IUPAC Name7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
SMILESCOc1ccc(B2O[C@@]3(C)C[C@H]4C[C@H](C4(C)C)[C@@]3(C)O2)c(F)c1-c1ccc2c(N)cnnc2c1
InChIInChI=1S/C26H29BFN3O3/c1-24(2)15-11-21(24)26(4)25(3,12-15)33-27(34-26)17-8-9-20(32-5)22(23(17)28)14-6-7-16-18(29)13-30-31-19(16)10-14/h6-10,13,15,21H,11-12H2,1-5H3,(H2,29,31)/t15-,21-,25+,26-/m1/s1
InChIKeyYKSMRTCFENWQKA-YWBSNGEMSA-N
XLogP4.35
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine?
The IUPAC name of 7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine (CID 162777046) is 7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine.
What is the SMILES notation for 7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine?
The canonical SMILES for 7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine is COc1ccc(B2O[C@@]3(C)C[C@H]4C[C@H](C4(C)C)[C@@]3(C)O2)c(F)c1-c1ccc2c(N)cnnc2c1.
What is the InChIKey of 7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine?
The InChIKey is YKSMRTCFENWQKA-YWBSNGEMSA-N. The full InChI is InChI=1S/C26H29BFN3O3/c1-24(2)15-11-21(24)26(4)25(3,12-15)33-27(34-26)17-8-9-20(32-5)22(23(17)28)14-6-7-16-18(29)13-30-31-19(16)10-14/h6-10,13,15,21H,11-12H2,1-5H3,(H2,29,31)/t15-,21-,25+,26-/m1/s1.
What are the key properties of 7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine?
7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine has a molecular weight of 461.35 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine is sourced from PubChem (CID 162777046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).