7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine

C28H30BF2N3O3 — CID 162682408

IUPAC7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
SMILESCC1(C)C2C[C@@H]3OB(c4ccc(OC5CC(F)(F)C5)c(-c5ccc6c(N)cnnc6c5)c4)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C28H30BF2N3O3/c1-26(2)16-9-24(26)27(3)25(10-16)36-29(37-27)17-5-7-23(35-18-12-28(30,31)13-18)20(11-17)15-4-6-19-21(32)14-33-34-22(19)8-15/h4-8,11,14,16,18,24-25H,9-10,12-13H2,1-3H3,(H2,32,34)/t16?,24-,25+,27-/m1/s1
InChIKeyFJBFGPNCPHCATL-HMRSYAMXSA-N
MW505.37 g/mol
LogP4.99
Rot. Bonds4

About 7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine

7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine (PubChem CID 162682408) has the molecular formula C28H30BF2N3O3 and a molecular weight of 505.37 g/mol. Its IUPAC name is 7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine.

Molecular Properties

Compound Name7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
PubChem CID162682408
Molecular FormulaC28H30BF2N3O3
Molecular Weight505.37 g/mol
Exact Mass505.23
IUPAC Name7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
SMILESCC1(C)C2C[C@@H]3OB(c4ccc(OC5CC(F)(F)C5)c(-c5ccc6c(N)cnnc6c5)c4)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C28H30BF2N3O3/c1-26(2)16-9-24(26)27(3)25(10-16)36-29(37-27)17-5-7-23(35-18-12-28(30,31)13-18)20(11-17)15-4-6-19-21(32)14-33-34-22(19)8-15/h4-8,11,14,16,18,24-25H,9-10,12-13H2,1-3H3,(H2,32,34)/t16?,24-,25+,27-/m1/s1
InChIKeyFJBFGPNCPHCATL-HMRSYAMXSA-N
XLogP4.99
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-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-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine?
The IUPAC name of 7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine (CID 162682408) is 7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-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-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine?
The canonical SMILES for 7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine is CC1(C)C2C[C@@H]3OB(c4ccc(OC5CC(F)(F)C5)c(-c5ccc6c(N)cnnc6c5)c4)O[C@]3(C)[C@@H]1C2.
What is the InChIKey of 7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine?
The InChIKey is FJBFGPNCPHCATL-HMRSYAMXSA-N. The full InChI is InChI=1S/C28H30BF2N3O3/c1-26(2)16-9-24(26)27(3)25(10-16)36-29(37-27)17-5-7-23(35-18-12-28(30,31)13-18)20(11-17)15-4-6-19-21(32)14-33-34-22(19)8-15/h4-8,11,14,16,18,24-25H,9-10,12-13H2,1-3H3,(H2,32,34)/t16?,24-,25+,27-/m1/s1.
What are the key properties of 7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine?
7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine has a molecular weight of 505.37 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,3-difluorocyclobutyl)oxy-5-[(1R,2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine is sourced from PubChem (CID 162682408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).