(1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C15H16F2N4O — CID 118764792

IUPAC(1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESFc1cccc(F)c1CN1CC[C@@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C15H16F2N4O/c16-12-2-1-3-13(17)11(12)7-20-5-4-15-14(8-20)21-10(9-22-15)6-18-19-21/h1-3,6,14-15H,4-5,7-9H2/t14-,15-/m0/s1
InChIKeySDENYLAHSNNFGA-GJZGRUSLSA-N
MW306.32 g/mol
LogP1.90
Rot. Bonds2

About (1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118764792) has the molecular formula C15H16F2N4O and a molecular weight of 306.32 g/mol. Its IUPAC name is (1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118764792
Molecular FormulaC15H16F2N4O
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name(1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESFc1cccc(F)c1CN1CC[C@@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C15H16F2N4O/c16-12-2-1-3-13(17)11(12)7-20-5-4-15-14(8-20)21-10(9-22-15)6-18-19-21/h1-3,6,14-15H,4-5,7-9H2/t14-,15-/m0/s1
InChIKeySDENYLAHSNNFGA-GJZGRUSLSA-N
XLogP1.90
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118764792) is (1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is Fc1cccc(F)c1CN1CC[C@@H]2OCc3cnnn3[C@H]2C1.
What is the InChIKey of (1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is SDENYLAHSNNFGA-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H16F2N4O/c16-12-2-1-3-13(17)11(12)7-20-5-4-15-14(8-20)21-10(9-22-15)6-18-19-21/h1-3,6,14-15H,4-5,7-9H2/t14-,15-/m0/s1.
What are the key properties of (1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 306.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-12-[(2,6-difluorophenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118764792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).