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

C26H28BF2N3O3 — CID 162682256

IUPAC7-[2-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
SMILESCc1cc(OC(F)F)c(-c2ccc3c(N)cnnc3c2)cc1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C26H28BF2N3O3/c1-13-7-21(33-24(28)29)17(14-5-6-16-19(30)12-31-32-20(16)8-14)11-18(13)27-34-23-10-15-9-22(25(15,2)3)26(23,4)35-27/h5-8,11-12,15,22-24H,9-10H2,1-4H3,(H2,30,32)/t15-,22-,23+,26-/m0/s1
InChIKeyYHWBKHIFISPOTG-CTLTWMMTSA-N
MW479.34 g/mol
LogP4.72
Rot. Bonds4

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

7-[2-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine (PubChem CID 162682256) has the molecular formula C26H28BF2N3O3 and a molecular weight of 479.34 g/mol. Its IUPAC name is 7-[2-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-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-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
PubChem CID162682256
Molecular FormulaC26H28BF2N3O3
Molecular Weight479.34 g/mol
Exact Mass479.22
IUPAC Name7-[2-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
SMILESCc1cc(OC(F)F)c(-c2ccc3c(N)cnnc3c2)cc1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C26H28BF2N3O3/c1-13-7-21(33-24(28)29)17(14-5-6-16-19(30)12-31-32-20(16)8-14)11-18(13)27-34-23-10-15-9-22(25(15,2)3)26(23,4)35-27/h5-8,11-12,15,22-24H,9-10H2,1-4H3,(H2,30,32)/t15-,22-,23+,26-/m0/s1
InChIKeyYHWBKHIFISPOTG-CTLTWMMTSA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[2-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-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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Related Compounds

[3-(4-Aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid
CID 162682184
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
[3-(4-Aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid
CID 162682297
7-[2-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
CID 162682308
[7-(4-Aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid
CID 162682326
[3-(4-Aminocinnolin-7-yl)-2-fluoro-4-methoxyphenyl]boronic acid
CID 162682349
[3-(4-Aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid
CID 162682371
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
[3-(4-Aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid
CID 162682453
[3-(4-Amino-6-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid
CID 162682481
[3-(4-Aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid
CID 162682503
[5-(4-Aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid
CID 162682520

Frequently Asked Questions

What is the IUPAC name of 7-[2-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-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-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine (CID 162682256) is 7-[2-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-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-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-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-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine is Cc1cc(OC(F)F)c(-c2ccc3c(N)cnnc3c2)cc1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 7-[2-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine?
The InChIKey is YHWBKHIFISPOTG-CTLTWMMTSA-N. The full InChI is InChI=1S/C26H28BF2N3O3/c1-13-7-21(33-24(28)29)17(14-5-6-16-19(30)12-31-32-20(16)8-14)11-18(13)27-34-23-10-15-9-22(25(15,2)3)26(23,4)35-27/h5-8,11-12,15,22-24H,9-10H2,1-4H3,(H2,30,32)/t15-,22-,23+,26-/m0/s1.
What are the key properties of 7-[2-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine?
7-[2-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-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 479.34 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(difluoromethoxy)-4-methyl-5-[(1S,2S,6R,8S)-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 162682256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).