CID 153403006

C35H38B2F3N5O6 — CID 153403006

IUPAC—
SMILESCC.[B]C([B])(C/C=C/C(=O)N(C)C)C(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C33H32B2F3N5O6.C2H6/c1-41(2)27(44)8-5-11-33(34,35)29(49-32(47)42(3)4)30(45)40-25-7-6-12-43(31(25)46)17-23-14-20-13-22(37)16-26(28(20)39-23)48-18-19-9-10-21(36)15-24(19)38;1-2/h5-10,12-16,29,39H,11,17-18H2,1-4H3,(H,40,45);1-2H3/b8-5+;
InChIKeyBESCKRWWFQTXEX-HAAWTFQLSA-N
MW703.34 g/mol
LogP4.89
Rot. Bonds12

About CID 153403006

CID 153403006 (PubChem CID 153403006) has the molecular formula C35H38B2F3N5O6 and a molecular weight of 703.34 g/mol.

Molecular Properties

Compound NameCID 153403006
PubChem CID153403006
Molecular FormulaC35H38B2F3N5O6
Molecular Weight703.34 g/mol
Exact Mass703.30
IUPAC Name—
SMILESCC.[B]C([B])(C/C=C/C(=O)N(C)C)C(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C33H32B2F3N5O6.C2H6/c1-41(2)27(44)8-5-11-33(34,35)29(49-32(47)42(3)4)30(45)40-25-7-6-12-43(31(25)46)17-23-14-20-13-22(37)16-26(28(20)39-23)48-18-19-9-10-21(36)15-24(19)38;1-2/h5-10,12-16,29,39H,11,17-18H2,1-4H3,(H,40,45);1-2H3/b8-5+;
InChIKeyBESCKRWWFQTXEX-HAAWTFQLSA-N
XLogP4.89
TPSA125.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.34
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 153403228
CID 153403228
[(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl] N,N-dimethylcarbamate
CID 146347794
(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide
CID 146347799
(E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 146347955
tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
CID 166638742
[(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146348254
methyl N-[(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamate
CID 175129813
methyl N-[(E)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
CID 175133945
[(E,2S)-1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146349334
tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
CID 146348283
(2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen
CID 153403074
methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate
CID 150992014

Frequently Asked Questions

What is the IUPAC name of CID 153403006?
The IUPAC name of CID 153403006 (CID 153403006) is not available.
What is the SMILES notation for CID 153403006?
The canonical SMILES for CID 153403006 is CC.[B]C([B])(C/C=C/C(=O)N(C)C)C(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3[nH]2)c1=O.
What is the InChIKey of CID 153403006?
The InChIKey is BESCKRWWFQTXEX-HAAWTFQLSA-N. The full InChI is InChI=1S/C33H32B2F3N5O6.C2H6/c1-41(2)27(44)8-5-11-33(34,35)29(49-32(47)42(3)4)30(45)40-25-7-6-12-43(31(25)46)17-23-14-20-13-22(37)16-26(28(20)39-23)48-18-19-9-10-21(36)15-24(19)38;1-2/h5-10,12-16,29,39H,11,17-18H2,1-4H3,(H,40,45);1-2H3/b8-5+;.
What are the key properties of CID 153403006?
CID 153403006 has a molecular weight of 703.34 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153403006 is sourced from PubChem (CID 153403006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).