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

C26H28BF2N3O3 — CID 162682198

IUPAC7-[2-(difluoromethoxy)-5-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
SMILESCC1(C)[C@H]2C[C@@H]1[C@]1(C)OB(c3ccc(OC(F)F)c(-c4ccc5c(N)cnnc5c4)c3)O[C@]1(C)C2
InChIInChI=1S/C26H28BF2N3O3/c1-24(2)15-10-22(24)26(4)25(3,12-15)34-27(35-26)16-6-8-21(33-23(28)29)18(11-16)14-5-7-17-19(30)13-31-32-20(17)9-14/h5-9,11,13,15,22-23H,10,12H2,1-4H3,(H2,30,32)/t15-,22-,25+,26-/m0/s1
InChIKeyZLEKCJIIWZSOCI-WMBJYQJKSA-N
MW479.34 g/mol
LogP4.81
Rot. Bonds4

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

7-[2-(difluoromethoxy)-5-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine (PubChem CID 162682198) has the molecular formula C26H28BF2N3O3 and a molecular weight of 479.34 g/mol. Its IUPAC name is 7-[2-(difluoromethoxy)-5-[(1S,2S,6R,8S)-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-(difluoromethoxy)-5-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
PubChem CID162682198
Molecular FormulaC26H28BF2N3O3
Molecular Weight479.34 g/mol
Exact Mass479.22
IUPAC Name7-[2-(difluoromethoxy)-5-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
SMILESCC1(C)[C@H]2C[C@@H]1[C@]1(C)OB(c3ccc(OC(F)F)c(-c4ccc5c(N)cnnc5c4)c3)O[C@]1(C)C2
InChIInChI=1S/C26H28BF2N3O3/c1-24(2)15-10-22(24)26(4)25(3,12-15)34-27(35-26)16-6-8-21(33-23(28)29)18(11-16)14-5-7-17-19(30)13-31-32-20(17)9-14/h5-9,11,13,15,22-23H,10,12H2,1-4H3,(H2,30,32)/t15-,22-,25+,26-/m0/s1
InChIKeyZLEKCJIIWZSOCI-WMBJYQJKSA-N
XLogP4.81
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[2-(difluoromethoxy)-5-[(1S,2S,6R,8S)-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-(difluoromethoxy)-5-[(1S,2S,6R,8S)-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-(difluoromethoxy)-5-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine (CID 162682198) is 7-[2-(difluoromethoxy)-5-[(1S,2S,6R,8S)-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-(difluoromethoxy)-5-[(1S,2S,6R,8S)-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-(difluoromethoxy)-5-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine is CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB(c3ccc(OC(F)F)c(-c4ccc5c(N)cnnc5c4)c3)O[C@]1(C)C2.
What is the InChIKey of 7-[2-(difluoromethoxy)-5-[(1S,2S,6R,8S)-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 ZLEKCJIIWZSOCI-WMBJYQJKSA-N. The full InChI is InChI=1S/C26H28BF2N3O3/c1-24(2)15-10-22(24)26(4)25(3,12-15)34-27(35-26)16-6-8-21(33-23(28)29)18(11-16)14-5-7-17-19(30)13-31-32-20(17)9-14/h5-9,11,13,15,22-23H,10,12H2,1-4H3,(H2,30,32)/t15-,22-,25+,26-/m0/s1.
What are the key properties of 7-[2-(difluoromethoxy)-5-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine?
7-[2-(difluoromethoxy)-5-[(1S,2S,6R,8S)-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 479.34 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(difluoromethoxy)-5-[(1S,2S,6R,8S)-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 162682198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).