CID 158609307

C53H60BBrF11N3NaO7 — CID 158609307

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)NCCCC(=O)c1cc(F)ccc1F.Fc1ccc(F)c(Br)c1.Fc1ccc(F)c(C2=NCCC2)c1.Fc1ccc(F)c(C2CCCC2)c1.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C15H19F2NO3.C11H12F2.C10H9F2N.C9H15NO3.C6H3BrF2.C2HF3O.B.Na.H/c1-15(2,3)21-14(20)18-8-4-5-13(19)11-9-10(16)6-7-12(11)17;12-9-5-6-11(13)10(7-9)8-3-1-2-4-8;11-7-3-4-9(12)8(6-7)10-2-1-5-13-10;1-9(2,3)13-8(12)10-6-4-5-7(10)11;7-5-3-4(8)1-2-6(5)9;3-2(4,5)1-6;;;/h6-7,9H,4-5,8H2,1-3H3,(H,18,20);5-8H,1-4H2;3-4,6H,1-2,5H2;4-6H2,1-3H3;1-3H;1H;;;/q;;;;;;;+1;-1
InChIKeyQCRQMGBWSBWEJY-UHFFFAOYSA-N
MW1173.76 g/mol
LogP11.38
Rot. Bonds7

About CID 158609307

CID 158609307 (PubChem CID 158609307) has the molecular formula C53H60BBrF11N3NaO7 and a molecular weight of 1173.76 g/mol.

Molecular Properties

Compound NameCID 158609307
PubChem CID158609307
Molecular FormulaC53H60BBrF11N3NaO7
Molecular Weight1173.76 g/mol
Exact Mass1172.34
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)NCCCC(=O)c1cc(F)ccc1F.Fc1ccc(F)c(Br)c1.Fc1ccc(F)c(C2=NCCC2)c1.Fc1ccc(F)c(C2CCCC2)c1.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C15H19F2NO3.C11H12F2.C10H9F2N.C9H15NO3.C6H3BrF2.C2HF3O.B.Na.H/c1-15(2,3)21-14(20)18-8-4-5-13(19)11-9-10(16)6-7-12(11)17;12-9-5-6-11(13)10(7-9)8-3-1-2-4-8;11-7-3-4-9(12)8(6-7)10-2-1-5-13-10;1-9(2,3)13-8(12)10-6-4-5-7(10)11;7-5-3-4(8)1-2-6(5)9;3-2(4,5)1-6;;;/h6-7,9H,4-5,8H2,1-3H3,(H,18,20);5-8H,1-4H2;3-4,6H,1-2,5H2;4-6H2,1-3H3;1-3H;1H;;;/q;;;;;;;+1;-1
InChIKeyQCRQMGBWSBWEJY-UHFFFAOYSA-N
XLogP11.38
TPSA131.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.76
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(4-fluoro-2-methoxyphenyl)-4-oxobutyl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
CID 164998600
5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 164948900
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate
CID 37179522
tert-butyl N-[5-(4-fluoro-2-methylphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
CID 165045342
tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate
CID 66848131
tert-butyl N-[2-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate
CID 66848130
tert-butyl N-[[2-(2-bromo-4-fluoroanilino)cyclopentyl]methyl]carbamate
CID 103695639
5-(2,5-difluorophenyl)-N-ethyl-5-oxopentanamide
CID 94271165
tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
CID 165099086
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698

Frequently Asked Questions

What is the IUPAC name of CID 158609307?
The IUPAC name of CID 158609307 (CID 158609307) is not available.
What is the SMILES notation for CID 158609307?
The canonical SMILES for CID 158609307 is CC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)NCCCC(=O)c1cc(F)ccc1F.Fc1ccc(F)c(Br)c1.Fc1ccc(F)c(C2=NCCC2)c1.Fc1ccc(F)c(C2CCCC2)c1.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 158609307?
The InChIKey is QCRQMGBWSBWEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3.C11H12F2.C10H9F2N.C9H15NO3.C6H3BrF2.C2HF3O.B.Na.H/c1-15(2,3)21-14(20)18-8-4-5-13(19)11-9-10(16)6-7-12(11)17;12-9-5-6-11(13)10(7-9)8-3-1-2-4-8;11-7-3-4-9(12)8(6-7)10-2-1-5-13-10;1-9(2,3)13-8(12)10-6-4-5-7(10)11;7-5-3-4(8)1-2-6(5)9;3-2(4,5)1-6;;;/h6-7,9H,4-5,8H2,1-3H3,(H,18,20);5-8H,1-4H2;3-4,6H,1-2,5H2;4-6H2,1-3H3;1-3H;1H;;;/q;;;;;;;+1;-1.
What are the key properties of CID 158609307?
CID 158609307 has a molecular weight of 1173.76 g/mol, XLogP of 11.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158609307 is sourced from PubChem (CID 158609307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).