CID 164717130

C28H34BF2N2O6 — CID 164717130

IUPAC—
SMILESCOC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc([B]OC(C)(C)C(C)(C)O)c3C)oc2cc1OC(F)F
InChIInChI=1S/C28H34BF2N2O6/c1-16-18(9-7-10-19(16)29-39-28(4,5)27(2,3)35)24-32-20-13-17(22(38-26(30)31)14-23(20)37-24)15-33-12-8-11-21(33)25(34)36-6/h7,9-10,13-14,21,26,35H,8,11-12,15H2,1-6H3/t21-/m0/s1
InChIKeyVFQXBTLCTDGQAJ-NRFANRHFSA-N
MW543.40 g/mol
LogP4.35
Rot. Bonds10

About CID 164717130

CID 164717130 (PubChem CID 164717130) has the molecular formula C28H34BF2N2O6 and a molecular weight of 543.40 g/mol.

Molecular Properties

Compound NameCID 164717130
PubChem CID164717130
Molecular FormulaC28H34BF2N2O6
Molecular Weight543.40 g/mol
Exact Mass543.25
IUPAC Name—
SMILESCOC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc([B]OC(C)(C)C(C)(C)O)c3C)oc2cc1OC(F)F
InChIInChI=1S/C28H34BF2N2O6/c1-16-18(9-7-10-19(16)29-39-28(4,5)27(2,3)35)24-32-20-13-17(22(38-26(30)31)14-23(20)37-24)15-33-12-8-11-21(33)25(34)36-6/h7,9-10,13-14,21,26,35H,8,11-12,15H2,1-6H3/t21-/m0/s1
InChIKeyVFQXBTLCTDGQAJ-NRFANRHFSA-N
XLogP4.35
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 165005912
CID 165005912
methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 175360652
methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 155038533
methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 164717084
methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 155038125
(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 164957603
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 157021435
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(3-methoxyazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038318
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155037796
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156788247
(2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038129
(2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038137

Frequently Asked Questions

What is the IUPAC name of CID 164717130?
The IUPAC name of CID 164717130 (CID 164717130) is not available.
What is the SMILES notation for CID 164717130?
The canonical SMILES for CID 164717130 is COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc([B]OC(C)(C)C(C)(C)O)c3C)oc2cc1OC(F)F.
What is the InChIKey of CID 164717130?
The InChIKey is VFQXBTLCTDGQAJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34BF2N2O6/c1-16-18(9-7-10-19(16)29-39-28(4,5)27(2,3)35)24-32-20-13-17(22(38-26(30)31)14-23(20)37-24)15-33-12-8-11-21(33)25(34)36-6/h7,9-10,13-14,21,26,35H,8,11-12,15H2,1-6H3/t21-/m0/s1.
What are the key properties of CID 164717130?
CID 164717130 has a molecular weight of 543.40 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164717130 is sourced from PubChem (CID 164717130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).