CID 170791918

C29H34BFN8O3 — CID 170791918

IUPAC—
SMILES[B][C@]1(C)Oc2cc(cnc2NCOC(=O)C(N)C(C)CC)-c2c(cnn2CC)Cc2nn(C)nc2-c2ccc(F)cc21
InChIInChI=1S/C29H34BFN8O3/c1-6-16(3)24(32)28(40)41-15-34-27-23-11-18(13-33-27)26-17(14-35-39(26)7-2)10-22-25(37-38(5)36-22)20-9-8-19(31)12-21(20)29(4,30)42-23/h8-9,11-14,16,24H,6-7,10,15,32H2,1-5H3,(H,33,34)/t16?,24?,29-/m1/s1
InChIKeyGPUYSRFDZNOPHM-YPOBVDHBSA-N
MW572.45 g/mol
LogP3.51
Rot. Bonds7

About CID 170791918

CID 170791918 (PubChem CID 170791918) has the molecular formula C29H34BFN8O3 and a molecular weight of 572.45 g/mol.

Molecular Properties

Compound NameCID 170791918
PubChem CID170791918
Molecular FormulaC29H34BFN8O3
Molecular Weight572.45 g/mol
Exact Mass572.28
IUPAC Name—
SMILES[B][C@]1(C)Oc2cc(cnc2NCOC(=O)C(N)C(C)CC)-c2c(cnn2CC)Cc2nn(C)nc2-c2ccc(F)cc21
InChIInChI=1S/C29H34BFN8O3/c1-6-16(3)24(32)28(40)41-15-34-27-23-11-18(13-33-27)26-17(14-35-39(26)7-2)10-22-25(37-38(5)36-22)20-9-8-19(31)12-21(20)29(4,30)42-23/h8-9,11-14,16,24H,6-7,10,15,32H2,1-5H3,(H,33,34)/t16?,24?,29-/m1/s1
InChIKeyGPUYSRFDZNOPHM-YPOBVDHBSA-N
XLogP3.51
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170791918?
The IUPAC name of CID 170791918 (CID 170791918) is not available.
What is the SMILES notation for CID 170791918?
The canonical SMILES for CID 170791918 is [B][C@]1(C)Oc2cc(cnc2NCOC(=O)C(N)C(C)CC)-c2c(cnn2CC)Cc2nn(C)nc2-c2ccc(F)cc21.
What is the InChIKey of CID 170791918?
The InChIKey is GPUYSRFDZNOPHM-YPOBVDHBSA-N. The full InChI is InChI=1S/C29H34BFN8O3/c1-6-16(3)24(32)28(40)41-15-34-27-23-11-18(13-33-27)26-17(14-35-39(26)7-2)10-22-25(37-38(5)36-22)20-9-8-19(31)12-21(20)29(4,30)42-23/h8-9,11-14,16,24H,6-7,10,15,32H2,1-5H3,(H,33,34)/t16?,24?,29-/m1/s1.
What are the key properties of CID 170791918?
CID 170791918 has a molecular weight of 572.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170791918 is sourced from PubChem (CID 170791918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).