CID 160990970

C21H29FN2O3 — CID 160990970

IUPAC—
SMILESC.O=C(O)CC1(Cc2ccc(OCCCNc3ccccn3)cc2)CC1.[3H]F
InChIInChI=1S/C20H24N2O3.CH4.FH/c23-19(24)15-20(9-10-20)14-16-5-7-17(8-6-16)25-13-3-12-22-18-4-1-2-11-21-18;;/h1-2,4-8,11H,3,9-10,12-15H2,(H,21,22)(H,23,24);1H4;1H/i/hT
InChIKeyTUPQAIPRBIEQOU-MNYXATJNSA-N
MW378.48 g/mol
LogP4.55
Rot. Bonds10

About CID 160990970

CID 160990970 (PubChem CID 160990970) has the molecular formula C21H29FN2O3 and a molecular weight of 378.48 g/mol.

Molecular Properties

Compound NameCID 160990970
PubChem CID160990970
Molecular FormulaC21H29FN2O3
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name—
SMILESC.O=C(O)CC1(Cc2ccc(OCCCNc3ccccn3)cc2)CC1.[3H]F
InChIInChI=1S/C20H24N2O3.CH4.FH/c23-19(24)15-20(9-10-20)14-16-5-7-17(8-6-16)25-13-3-12-22-18-4-1-2-11-21-18;;/h1-2,4-8,11H,3,9-10,12-15H2,(H,21,22)(H,23,24);1H4;1H/i/hT
InChIKeyTUPQAIPRBIEQOU-MNYXATJNSA-N
XLogP4.55
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 160990970 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160990970?
The IUPAC name of CID 160990970 (CID 160990970) is not available.
What is the SMILES notation for CID 160990970?
The canonical SMILES for CID 160990970 is C.O=C(O)CC1(Cc2ccc(OCCCNc3ccccn3)cc2)CC1.[3H]F.
What is the InChIKey of CID 160990970?
The InChIKey is TUPQAIPRBIEQOU-MNYXATJNSA-N. The full InChI is InChI=1S/C20H24N2O3.CH4.FH/c23-19(24)15-20(9-10-20)14-16-5-7-17(8-6-16)25-13-3-12-22-18-4-1-2-11-21-18;;/h1-2,4-8,11H,3,9-10,12-15H2,(H,21,22)(H,23,24);1H4;1H/i/hT.
What are the key properties of CID 160990970?
CID 160990970 has a molecular weight of 378.48 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160990970 is sourced from PubChem (CID 160990970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).