CID 159089716

C47H68BBr2F2N6O9 — CID 159089716

IUPAC—
SMILESC.C.C=CCN1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2(O)c1ccc(Br)c(F)c1.CC(C)(C)OC(=O)N1CC2CNCC(C1)C2(O)c1ccc(Br)c(F)c1.CN1C(=O)CC(=O)N(C)C1=O.[B]
InChIInChI=1S/C21H28BrFN2O3.C18H24BrFN2O3.C6H8N2O3.2CH4.B/c1-5-8-24-10-15-12-25(19(26)28-20(2,3)4)13-16(11-24)21(15,27)14-6-7-17(22)18(23)9-14;1-17(2,3)25-16(23)22-9-12-7-21-8-13(10-22)18(12,24)11-4-5-14(19)15(20)6-11;1-7-4(9)3-5(10)8(2)6(7)11;;;/h5-7,9,15-16,27H,1,8,10-13H2,2-4H3;4-6,12-13,21,24H,7-10H2,1-3H3;3H2,1-2H3;2*1H4;
InChIKeyRPCSULHDWRQINH-UHFFFAOYSA-N
MW1069.71 g/mol
LogP6.94
Rot. Bonds4

About CID 159089716

CID 159089716 (PubChem CID 159089716) has the molecular formula C47H68BBr2F2N6O9 and a molecular weight of 1069.71 g/mol.

Molecular Properties

Compound NameCID 159089716
PubChem CID159089716
Molecular FormulaC47H68BBr2F2N6O9
Molecular Weight1069.71 g/mol
Exact Mass1067.35
IUPAC Name—
SMILESC.C.C=CCN1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2(O)c1ccc(Br)c(F)c1.CC(C)(C)OC(=O)N1CC2CNCC(C1)C2(O)c1ccc(Br)c(F)c1.CN1C(=O)CC(=O)N(C)C1=O.[B]
InChIInChI=1S/C21H28BrFN2O3.C18H24BrFN2O3.C6H8N2O3.2CH4.B/c1-5-8-24-10-15-12-25(19(26)28-20(2,3)4)13-16(11-24)21(15,27)14-6-7-17(22)18(23)9-14;1-17(2,3)25-16(23)22-9-12-7-21-8-13(10-22)18(12,24)11-4-5-14(19)15(20)6-11;1-7-4(9)3-5(10)8(2)6(7)11;;;/h5-7,9,15-16,27H,1,8,10-13H2,2-4H3;4-6,12-13,21,24H,7-10H2,1-3H3;3H2,1-2H3;2*1H4;
InChIKeyRPCSULHDWRQINH-UHFFFAOYSA-N
XLogP6.94
TPSA172.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.71
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
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tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
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tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
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tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
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tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 57019319
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 159089716?
The IUPAC name of CID 159089716 (CID 159089716) is not available.
What is the SMILES notation for CID 159089716?
The canonical SMILES for CID 159089716 is C.C.C=CCN1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2(O)c1ccc(Br)c(F)c1.CC(C)(C)OC(=O)N1CC2CNCC(C1)C2(O)c1ccc(Br)c(F)c1.CN1C(=O)CC(=O)N(C)C1=O.[B].
What is the InChIKey of CID 159089716?
The InChIKey is RPCSULHDWRQINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrFN2O3.C18H24BrFN2O3.C6H8N2O3.2CH4.B/c1-5-8-24-10-15-12-25(19(26)28-20(2,3)4)13-16(11-24)21(15,27)14-6-7-17(22)18(23)9-14;1-17(2,3)25-16(23)22-9-12-7-21-8-13(10-22)18(12,24)11-4-5-14(19)15(20)6-11;1-7-4(9)3-5(10)8(2)6(7)11;;;/h5-7,9,15-16,27H,1,8,10-13H2,2-4H3;4-6,12-13,21,24H,7-10H2,1-3H3;3H2,1-2H3;2*1H4;.
What are the key properties of CID 159089716?
CID 159089716 has a molecular weight of 1069.71 g/mol, XLogP of 6.94, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159089716 is sourced from PubChem (CID 159089716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).