(2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride

C18H22ClFN4O2 — CID 86296198

IUPAC(2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
SMILESCl.Fc1ccc(-c2nnn3c2CO[C@@H]2CN(C4CCOCC4)C[C@H]23)cc1
InChIInChI=1S/C18H21FN4O2.ClH/c19-13-3-1-12(2-4-13)18-16-11-25-17-10-22(14-5-7-24-8-6-14)9-15(17)23(16)21-20-18;/h1-4,14-15,17H,5-11H2;1H/t15-,17-;/m1./s1
InChIKeyQZSFEWCIAHTFLP-SSPJITILSA-N
MW380.85 g/mol
LogP2.44
Rot. Bonds2

About (2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride

(2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride (PubChem CID 86296198) has the molecular formula C18H22ClFN4O2 and a molecular weight of 380.85 g/mol. Its IUPAC name is (2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride.

Molecular Properties

Compound Name(2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
PubChem CID86296198
Molecular FormulaC18H22ClFN4O2
Molecular Weight380.85 g/mol
Exact Mass380.14
IUPAC Name(2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
SMILESCl.Fc1ccc(-c2nnn3c2CO[C@@H]2CN(C4CCOCC4)C[C@H]23)cc1
InChIInChI=1S/C18H21FN4O2.ClH/c19-13-3-1-12(2-4-13)18-16-11-25-17-10-22(14-5-7-24-8-6-14)9-15(17)23(16)21-20-18;/h1-4,14-15,17H,5-11H2;1H/t15-,17-;/m1./s1
InChIKeyQZSFEWCIAHTFLP-SSPJITILSA-N
XLogP2.44
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The IUPAC name of (2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride (CID 86296198) is (2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride.
What is the SMILES notation for (2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The canonical SMILES for (2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride is Cl.Fc1ccc(-c2nnn3c2CO[C@@H]2CN(C4CCOCC4)C[C@H]23)cc1.
What is the InChIKey of (2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The InChIKey is QZSFEWCIAHTFLP-SSPJITILSA-N. The full InChI is InChI=1S/C18H21FN4O2.ClH/c19-13-3-1-12(2-4-13)18-16-11-25-17-10-22(14-5-7-24-8-6-14)9-15(17)23(16)21-20-18;/h1-4,14-15,17H,5-11H2;1H/t15-,17-;/m1./s1.
What are the key properties of (2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
(2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride has a molecular weight of 380.85 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride is sourced from PubChem (CID 86296198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).