CID 89277132

C16H13BClF2N3O2 — CID 89277132

IUPAC—
SMILES[B]c1cnc(Nc2c(C(=O)NOCC=C)cc(Cl)c(F)c2F)c(C)c1
InChIInChI=1S/C16H13BClF2N3O2/c1-3-4-25-23-16(24)10-6-11(18)12(19)13(20)14(10)22-15-8(2)5-9(17)7-21-15/h3,5-7H,1,4H2,2H3,(H,21,22)(H,23,24)
InChIKeyYDPXNHRLJPSJPY-UHFFFAOYSA-N
MW363.56 g/mol
LogP2.71
Rot. Bonds6

About CID 89277132

CID 89277132 (PubChem CID 89277132) has the molecular formula C16H13BClF2N3O2 and a molecular weight of 363.56 g/mol.

Molecular Properties

Compound NameCID 89277132
PubChem CID89277132
Molecular FormulaC16H13BClF2N3O2
Molecular Weight363.56 g/mol
Exact Mass363.08
IUPAC Name—
SMILES[B]c1cnc(Nc2c(C(=O)NOCC=C)cc(Cl)c(F)c2F)c(C)c1
InChIInChI=1S/C16H13BClF2N3O2/c1-3-4-25-23-16(24)10-6-11(18)12(19)13(20)14(10)22-15-8(2)5-9(17)7-21-15/h3,5-7H,1,4H2,2H3,(H,21,22)(H,23,24)
InChIKeyYDPXNHRLJPSJPY-UHFFFAOYSA-N
XLogP2.71
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.56
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89277132?
The IUPAC name of CID 89277132 (CID 89277132) is not available.
What is the SMILES notation for CID 89277132?
The canonical SMILES for CID 89277132 is [B]c1cnc(Nc2c(C(=O)NOCC=C)cc(Cl)c(F)c2F)c(C)c1.
What is the InChIKey of CID 89277132?
The InChIKey is YDPXNHRLJPSJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BClF2N3O2/c1-3-4-25-23-16(24)10-6-11(18)12(19)13(20)14(10)22-15-8(2)5-9(17)7-21-15/h3,5-7H,1,4H2,2H3,(H,21,22)(H,23,24).
What are the key properties of CID 89277132?
CID 89277132 has a molecular weight of 363.56 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89277132 is sourced from PubChem (CID 89277132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).