CID 88897618

C18H19BFN3O4S — CID 88897618

IUPAC—
SMILES[B]N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3F)ncn2)CC1
InChIInChI=1S/C18H19BFN3O4S/c19-23-7-5-12(6-8-23)26-17-10-18(22-11-21-17)27-16-4-3-14(9-15(16)20)28(24,25)13-1-2-13/h3-4,9-13H,1-2,5-8H2
InChIKeyRZANEEYEOSQXAJ-UHFFFAOYSA-N
MW403.24 g/mol
LogP2.27
Rot. Bonds6

About CID 88897618

CID 88897618 (PubChem CID 88897618) has the molecular formula C18H19BFN3O4S and a molecular weight of 403.24 g/mol.

Molecular Properties

Compound NameCID 88897618
PubChem CID88897618
Molecular FormulaC18H19BFN3O4S
Molecular Weight403.24 g/mol
Exact Mass403.12
IUPAC Name—
SMILES[B]N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3F)ncn2)CC1
InChIInChI=1S/C18H19BFN3O4S/c19-23-7-5-12(6-8-23)26-17-10-18(22-11-21-17)27-16-4-3-14(9-15(16)20)28(24,25)13-1-2-13/h3-4,9-13H,1-2,5-8H2
InChIKeyRZANEEYEOSQXAJ-UHFFFAOYSA-N
XLogP2.27
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
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 88897618?
The IUPAC name of CID 88897618 (CID 88897618) is not available.
What is the SMILES notation for CID 88897618?
The canonical SMILES for CID 88897618 is [B]N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3F)ncn2)CC1.
What is the InChIKey of CID 88897618?
The InChIKey is RZANEEYEOSQXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BFN3O4S/c19-23-7-5-12(6-8-23)26-17-10-18(22-11-21-17)27-16-4-3-14(9-15(16)20)28(24,25)13-1-2-13/h3-4,9-13H,1-2,5-8H2.
What are the key properties of CID 88897618?
CID 88897618 has a molecular weight of 403.24 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88897618 is sourced from PubChem (CID 88897618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).