CDYLXXPMLCBDEW-FEMIORTISA-N

C₃₁H₃₆BFN₄O₄ — CID 69006620

About CDYLXXPMLCBDEW-FEMIORTISA-N

CDYLXXPMLCBDEW-FEMIORTISA-N (PubChem CID 69006620) has the molecular formula C₃₁H₃₆BFN₄O₄ and a molecular weight of 558.46 g/mol. Its IUPAC name is N-[1-[[(1R)-2-(2-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: CDYLXXPMLCBDEW-FEMIORTISA-N
• PubChem CID: 69006620
• Molecular Formula: C₃₁H₃₆BFN₄O₄
• Molecular Weight: 558.46 g/mol
• Exact Mass: 558.28
• IUPAC Name: N-[1-[[(1R)-2-(2-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide
• SMILES: CC(C)(NC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1F)B1OC2CC3CC(C3(C)C)C2(C)O1
• InChI: InChI=1S/C31H36BFN4O4/c1-29(2)19-15-24(29)31(5)25(16-19)40-32(41-31)26(14-18-10-6-7-11-20(18)33)36-28(39)30(3,4)37-27(38)23-17-34-21-12-8-9-13-22(21)35-23/h6-13,17,19,24-26H,14-16H2,1-5H3,(H,36,39)(H,37,38)/t19?,24?,25?,26-,31?/m0/s1
• InChIKey: CDYLXXPMLCBDEW-FEMIORTISA-N
• XLogP: 4.27
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CDYLXXPMLCBDEW-FEMIORTISA-N?

The IUPAC name of CDYLXXPMLCBDEW-FEMIORTISA-N (CID 69006620) is N-[1-[[(1R)-2-(2-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for CDYLXXPMLCBDEW-FEMIORTISA-N?

The canonical SMILES for CDYLXXPMLCBDEW-FEMIORTISA-N is CC(C)(NC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1F)B1OC2CC3CC(C3(C)C)C2(C)O1.

What is the InChIKey of CDYLXXPMLCBDEW-FEMIORTISA-N?

The InChIKey is CDYLXXPMLCBDEW-FEMIORTISA-N. The full InChI is InChI=1S/C31H36BFN4O4/c1-29(2)19-15-24(29)31(5)25(16-19)40-32(41-31)26(14-18-10-6-7-11-20(18)33)36-28(39)30(3,4)37-27(38)23-17-34-21-12-8-9-13-22(21)35-23/h6-13,17,19,24-26H,14-16H2,1-5H3,(H,36,39)(H,37,38)/t19?,24?,25?,26-,31?/m0/s1.

What are the key properties of CDYLXXPMLCBDEW-FEMIORTISA-N?

CDYLXXPMLCBDEW-FEMIORTISA-N has a molecular weight of 558.46 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CDYLXXPMLCBDEW-FEMIORTISA-N is sourced from PubChem (CID 69006620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69006620 — identifiers, structure, computed properties (public domain)

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