4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde

C21H20F2N2O — CID 18703641

IUPAC4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C2c3ccccc3C(F)C(F)c3c2ccc2c3C2)CC1
InChIInChI=1S/C21H20F2N2O/c22-19-14-3-1-2-4-15(14)21(25-9-7-24(12-26)8-10-25)16-6-5-13-11-17(13)18(16)20(19)23/h1-6,12,19-21H,7-11H2
InChIKeyPWUSNEBCOSIXDO-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.49
Rot. Bonds2

About 4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde

4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde (PubChem CID 18703641) has the molecular formula C21H20F2N2O and a molecular weight of 354.40 g/mol. Its IUPAC name is 4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde
PubChem CID18703641
Molecular FormulaC21H20F2N2O
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C2c3ccccc3C(F)C(F)c3c2ccc2c3C2)CC1
InChIInChI=1S/C21H20F2N2O/c22-19-14-3-1-2-4-15(14)21(25-9-7-24(12-26)8-10-25)16-6-5-13-11-17(13)18(16)20(19)23/h1-6,12,19-21H,7-11H2
InChIKeyPWUSNEBCOSIXDO-UHFFFAOYSA-N
XLogP3.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde 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 4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde (CID 18703641) is 4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde is O=CN1CCN(C2c3ccccc3C(F)C(F)c3c2ccc2c3C2)CC1.
What is the InChIKey of 4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde?
The InChIKey is PWUSNEBCOSIXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O/c22-19-14-3-1-2-4-15(14)21(25-9-7-24(12-26)8-10-25)16-6-5-13-11-17(13)18(16)20(19)23/h1-6,12,19-21H,7-11H2.
What are the key properties of 4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde?
4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde has a molecular weight of 354.40 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 18703641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).