CID 158750277

C47H49BF9N12O4 — CID 158750277

IUPAC—
SMILESC.C[C@H](F)[C@H]1COC(=O)N1c1ccnc(F)n1.C[C@H](N)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.[B]
InChIInChI=1S/C23H22F4N6O2.C14H14F3N3.C9H9F2N3O2.CH4.B/c1-12(24)18-10-35-22(34)33(18)19-7-8-28-21(31-19)30-13(2)20-17-5-3-14-9-15(23(25,26)27)4-6-16(14)32(17)11-29-20;1-8(18)13-12-4-2-9-6-10(14(15,16)17)3-5-11(9)20(12)7-19-13;1-5(10)6-4-16-9(15)14(6)7-2-3-12-8(11)13-7;;/h4,6-9,11-13,18H,3,5,10H2,1-2H3,(H,28,30,31);3,5-8H,2,4,18H2,1H3;2-3,5-6H,4H2,1H3;1H4;/t12-,13-,18+;8-;5-,6+;;/m000../s1
InChIKeyJRLIIZDVBUITJH-DUIIKXNASA-N
MW1027.78 g/mol
LogP9.20
Rot. Bonds8

About CID 158750277

CID 158750277 (PubChem CID 158750277) has the molecular formula C47H49BF9N12O4 and a molecular weight of 1027.78 g/mol.

Molecular Properties

Compound NameCID 158750277
PubChem CID158750277
Molecular FormulaC47H49BF9N12O4
Molecular Weight1027.78 g/mol
Exact Mass1027.39
IUPAC Name—
SMILESC.C[C@H](F)[C@H]1COC(=O)N1c1ccnc(F)n1.C[C@H](N)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.[B]
InChIInChI=1S/C23H22F4N6O2.C14H14F3N3.C9H9F2N3O2.CH4.B/c1-12(24)18-10-35-22(34)33(18)19-7-8-28-21(31-19)30-13(2)20-17-5-3-14-9-15(23(25,26)27)4-6-16(14)32(17)11-29-20;1-8(18)13-12-4-2-9-6-10(14(15,16)17)3-5-11(9)20(12)7-19-13;1-5(10)6-4-16-9(15)14(6)7-2-3-12-8(11)13-7;;/h4,6-9,11-13,18H,3,5,10H2,1-2H3,(H,28,30,31);3,5-8H,2,4,18H2,1H3;2-3,5-6H,4H2,1H3;1H4;/t12-,13-,18+;8-;5-,6+;;/m000../s1
InChIKeyJRLIIZDVBUITJH-DUIIKXNASA-N
XLogP9.20
TPSA184.33 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.78
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158750277?
The IUPAC name of CID 158750277 (CID 158750277) is not available.
What is the SMILES notation for CID 158750277?
The canonical SMILES for CID 158750277 is C.C[C@H](F)[C@H]1COC(=O)N1c1ccnc(F)n1.C[C@H](N)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.[B].
What is the InChIKey of CID 158750277?
The InChIKey is JRLIIZDVBUITJH-DUIIKXNASA-N. The full InChI is InChI=1S/C23H22F4N6O2.C14H14F3N3.C9H9F2N3O2.CH4.B/c1-12(24)18-10-35-22(34)33(18)19-7-8-28-21(31-19)30-13(2)20-17-5-3-14-9-15(23(25,26)27)4-6-16(14)32(17)11-29-20;1-8(18)13-12-4-2-9-6-10(14(15,16)17)3-5-11(9)20(12)7-19-13;1-5(10)6-4-16-9(15)14(6)7-2-3-12-8(11)13-7;;/h4,6-9,11-13,18H,3,5,10H2,1-2H3,(H,28,30,31);3,5-8H,2,4,18H2,1H3;2-3,5-6H,4H2,1H3;1H4;/t12-,13-,18+;8-;5-,6+;;/m000../s1.
What are the key properties of CID 158750277?
CID 158750277 has a molecular weight of 1027.78 g/mol, XLogP of 9.20, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158750277 is sourced from PubChem (CID 158750277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).