CID 89164450

C28H36BFN6O3 — CID 89164450

IUPAC—
SMILES[B]c1cc(CNC(=O)CCCC(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)ccc1F
InChIInChI=1S/C28H36BFN6O3/c1-3-24-20(27(34-19-10-12-39-13-11-19)21-17-33-36(4-2)28(21)35-24)16-32-26(38)7-5-6-25(37)31-15-18-8-9-23(30)22(29)14-18/h8-9,14,17,19H,3-7,10-13,15-16H2,1-2H3,(H,31,37)(H,32,38)(H,34,35)
InChIKeySRSZOLXJHIKMPM-UHFFFAOYSA-N
MW534.45 g/mol
LogP2.64
Rot. Bonds12

About CID 89164450

CID 89164450 (PubChem CID 89164450) has the molecular formula C28H36BFN6O3 and a molecular weight of 534.45 g/mol.

Molecular Properties

Compound NameCID 89164450
PubChem CID89164450
Molecular FormulaC28H36BFN6O3
Molecular Weight534.45 g/mol
Exact Mass534.29
IUPAC Name—
SMILES[B]c1cc(CNC(=O)CCCC(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)ccc1F
InChIInChI=1S/C28H36BFN6O3/c1-3-24-20(27(34-19-10-12-39-13-11-19)21-17-33-36(4-2)28(21)35-24)16-32-26(38)7-5-6-25(37)31-15-18-8-9-23(30)22(29)14-18/h8-9,14,17,19H,3-7,10-13,15-16H2,1-2H3,(H,31,37)(H,32,38)(H,34,35)
InChIKeySRSZOLXJHIKMPM-UHFFFAOYSA-N
XLogP2.64
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 89164450?
The IUPAC name of CID 89164450 (CID 89164450) is not available.
What is the SMILES notation for CID 89164450?
The canonical SMILES for CID 89164450 is [B]c1cc(CNC(=O)CCCC(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)ccc1F.
What is the InChIKey of CID 89164450?
The InChIKey is SRSZOLXJHIKMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BFN6O3/c1-3-24-20(27(34-19-10-12-39-13-11-19)21-17-33-36(4-2)28(21)35-24)16-32-26(38)7-5-6-25(37)31-15-18-8-9-23(30)22(29)14-18/h8-9,14,17,19H,3-7,10-13,15-16H2,1-2H3,(H,31,37)(H,32,38)(H,34,35).
What are the key properties of CID 89164450?
CID 89164450 has a molecular weight of 534.45 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89164450 is sourced from PubChem (CID 89164450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).