CID 88919267

C37H47BF6N8O5 — CID 88919267

IUPAC—
SMILES[B]NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C(C)C)C(C)C
InChIInChI=1S/C37H47BF6N8O5/c1-18(2)30(46-33(55)27-8-6-11-51(27)35(57)31(47-38)19(3)4)34(56)50-10-5-7-26(50)32(54)45-22(13-21-14-24(40)25(41)17-23(21)39)16-28(53)20-9-12-52-29(15-20)48-49-36(52)37(42,43)44/h14,17-20,22,26-27,30-31,47H,5-13,15-16H2,1-4H3,(H,45,54)(H,46,55)
InChIKeyCONDVSIWMNRXQX-UHFFFAOYSA-N
MW808.63 g/mol
LogP2.78
Rot. Bonds14

About CID 88919267

CID 88919267 (PubChem CID 88919267) has the molecular formula C37H47BF6N8O5 and a molecular weight of 808.63 g/mol.

Molecular Properties

Compound NameCID 88919267
PubChem CID88919267
Molecular FormulaC37H47BF6N8O5
Molecular Weight808.63 g/mol
Exact Mass808.37
IUPAC Name—
SMILES[B]NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C(C)C)C(C)C
InChIInChI=1S/C37H47BF6N8O5/c1-18(2)30(46-33(55)27-8-6-11-51(27)35(57)31(47-38)19(3)4)34(56)50-10-5-7-26(50)32(54)45-22(13-21-14-24(40)25(41)17-23(21)39)16-28(53)20-9-12-52-29(15-20)48-49-36(52)37(42,43)44/h14,17-20,22,26-27,30-31,47H,5-13,15-16H2,1-4H3,(H,45,54)(H,46,55)
InChIKeyCONDVSIWMNRXQX-UHFFFAOYSA-N
XLogP2.78
TPSA158.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.63
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88919267?
The IUPAC name of CID 88919267 (CID 88919267) is not available.
What is the SMILES notation for CID 88919267?
The canonical SMILES for CID 88919267 is [B]NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C(C)C)C(C)C.
What is the InChIKey of CID 88919267?
The InChIKey is CONDVSIWMNRXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47BF6N8O5/c1-18(2)30(46-33(55)27-8-6-11-51(27)35(57)31(47-38)19(3)4)34(56)50-10-5-7-26(50)32(54)45-22(13-21-14-24(40)25(41)17-23(21)39)16-28(53)20-9-12-52-29(15-20)48-49-36(52)37(42,43)44/h14,17-20,22,26-27,30-31,47H,5-13,15-16H2,1-4H3,(H,45,54)(H,46,55).
What are the key properties of CID 88919267?
CID 88919267 has a molecular weight of 808.63 g/mol, XLogP of 2.78, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88919267 is sourced from PubChem (CID 88919267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).