(3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde

C19H22F2N6O — CID 123485959

IUPAC(3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(F)(F)[C@H](N2CCCCC2c2ncc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C19H22F2N6O/c20-19(21)5-8-25(12-28)11-16(19)26-7-2-1-3-15(26)18-24-10-13-9-23-17-14(27(13)18)4-6-22-17/h4,6,9-10,12,15-16,22H,1-3,5,7-8,11H2/t15?,16-/m1/s1
InChIKeyVECAPOYKBADMDP-OEMAIJDKSA-N
MW388.42 g/mol
LogP2.60
Rot. Bonds3

About (3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde

(3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde (PubChem CID 123485959) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is (3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde
PubChem CID123485959
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name(3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(F)(F)[C@H](N2CCCCC2c2ncc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C19H22F2N6O/c20-19(21)5-8-25(12-28)11-16(19)26-7-2-1-3-15(26)18-24-10-13-9-23-17-14(27(13)18)4-6-22-17/h4,6,9-10,12,15-16,22H,1-3,5,7-8,11H2/t15?,16-/m1/s1
InChIKeyVECAPOYKBADMDP-OEMAIJDKSA-N
XLogP2.60
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde?
The IUPAC name of (3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde (CID 123485959) is (3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for (3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde?
The canonical SMILES for (3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde is O=CN1CCC(F)(F)[C@H](N2CCCCC2c2ncc3cnc4[nH]ccc4n23)C1.
What is the InChIKey of (3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde?
The InChIKey is VECAPOYKBADMDP-OEMAIJDKSA-N. The full InChI is InChI=1S/C19H22F2N6O/c20-19(21)5-8-25(12-28)11-16(19)26-7-2-1-3-15(26)18-24-10-13-9-23-17-14(27(13)18)4-6-22-17/h4,6,9-10,12,15-16,22H,1-3,5,7-8,11H2/t15?,16-/m1/s1.
What are the key properties of (3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde?
(3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 388.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-difluoro-3-[2-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 123485959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).