CID 159527864

C64H83BF2N4NaO15 — CID 159527864

IUPAC—
SMILESCC(=O)OOC(C)=O.Fc1ccc(C[C@@H]2CCCNC2)cc1.O=C(N[C@@H]1CCC2(C[C@H]1CN1CCC[C@@H](Cc3ccc(F)cc3)C1)OCCO2)OCc1ccccc1.O=C[C@@H]1CC2(CC[C@H]1NC(=O)OCc1ccccc1)OCCO2.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C29H37FN2O4.C17H21NO5.C12H16FN.C4H6O4.C2H3BO2.Na/c30-26-10-8-22(9-11-26)17-24-7-4-14-32(19-24)20-25-18-29(35-15-16-36-29)13-12-27(25)31-28(33)34-21-23-5-2-1-3-6-23;19-11-14-10-17(22-8-9-23-17)7-6-15(14)18-16(20)21-12-13-4-2-1-3-5-13;13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;1-3(5)7-8-4(2)6;1-2(4)5-3;/h1-3,5-6,8-11,24-25,27H,4,7,12-21H2,(H,31,33);1-5,11,14-15H,6-10,12H2,(H,18,20);3-6,11,14H,1-2,7-9H2;1-2H3;1H3;/q;;;;-1;+1/t24-,25-,27+;14-,15+;11-;;;/m000.../s1
InChIKeyXFPAXVXWKOXWEU-QSFWHYNUSA-N
MW1220.18 g/mol
LogP5.97
Rot. Bonds13

About CID 159527864

CID 159527864 (PubChem CID 159527864) has the molecular formula C64H83BF2N4NaO15 and a molecular weight of 1220.18 g/mol.

Molecular Properties

Compound NameCID 159527864
PubChem CID159527864
Molecular FormulaC64H83BF2N4NaO15
Molecular Weight1220.18 g/mol
Exact Mass1219.58
IUPAC Name—
SMILESCC(=O)OOC(C)=O.Fc1ccc(C[C@@H]2CCCNC2)cc1.O=C(N[C@@H]1CCC2(C[C@H]1CN1CCC[C@@H](Cc3ccc(F)cc3)C1)OCCO2)OCc1ccccc1.O=C[C@@H]1CC2(CC[C@H]1NC(=O)OCc1ccccc1)OCCO2.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C29H37FN2O4.C17H21NO5.C12H16FN.C4H6O4.C2H3BO2.Na/c30-26-10-8-22(9-11-26)17-24-7-4-14-32(19-24)20-25-18-29(35-15-16-36-29)13-12-27(25)31-28(33)34-21-23-5-2-1-3-6-23;19-11-14-10-17(22-8-9-23-17)7-6-15(14)18-16(20)21-12-13-4-2-1-3-5-13;13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;1-3(5)7-8-4(2)6;1-2(4)5-3;/h1-3,5-6,8-11,24-25,27H,4,7,12-21H2,(H,31,33);1-5,11,14-15H,6-10,12H2,(H,18,20);3-6,11,14H,1-2,7-9H2;1-2H3;1H3;/q;;;;-1;+1/t24-,25-,27+;14-,15+;11-;;;/m000.../s1
InChIKeyXFPAXVXWKOXWEU-QSFWHYNUSA-N
XLogP5.97
TPSA224.82 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.18
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate
CID 23590709
benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl N-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 141094427
benzyl N-[(2S)-2-formylcyclohexyl]carbamate
CID 89323392
benzyl N-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 59226068
1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 87214971
benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 57424363
benzyl N-[(3S,4R)-4-methylpiperidin-3-yl]carbamate
CID 97357162
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
1-(cyclohexylmethyl)-3-[(4-fluorophenyl)methyl]piperidine
CID 142103479
benzyl N-[(3S)-1-[(7R)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 59315591
benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 90834973

Frequently Asked Questions

What is the IUPAC name of CID 159527864?
The IUPAC name of CID 159527864 (CID 159527864) is not available.
What is the SMILES notation for CID 159527864?
The canonical SMILES for CID 159527864 is CC(=O)OOC(C)=O.Fc1ccc(C[C@@H]2CCCNC2)cc1.O=C(N[C@@H]1CCC2(C[C@H]1CN1CCC[C@@H](Cc3ccc(F)cc3)C1)OCCO2)OCc1ccccc1.O=C[C@@H]1CC2(CC[C@H]1NC(=O)OCc1ccccc1)OCCO2.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 159527864?
The InChIKey is XFPAXVXWKOXWEU-QSFWHYNUSA-N. The full InChI is InChI=1S/C29H37FN2O4.C17H21NO5.C12H16FN.C4H6O4.C2H3BO2.Na/c30-26-10-8-22(9-11-26)17-24-7-4-14-32(19-24)20-25-18-29(35-15-16-36-29)13-12-27(25)31-28(33)34-21-23-5-2-1-3-6-23;19-11-14-10-17(22-8-9-23-17)7-6-15(14)18-16(20)21-12-13-4-2-1-3-5-13;13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;1-3(5)7-8-4(2)6;1-2(4)5-3;/h1-3,5-6,8-11,24-25,27H,4,7,12-21H2,(H,31,33);1-5,11,14-15H,6-10,12H2,(H,18,20);3-6,11,14H,1-2,7-9H2;1-2H3;1H3;/q;;;;-1;+1/t24-,25-,27+;14-,15+;11-;;;/m000.../s1.
What are the key properties of CID 159527864?
CID 159527864 has a molecular weight of 1220.18 g/mol, XLogP of 5.97, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159527864 is sourced from PubChem (CID 159527864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).