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

C20H25Cl2FN4O2 — CID 86297580

IUPAC(2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
SMILESCl.Fc1ccc(-c2nnn3c2CO[C@@H]2CN(CCC4CCOCC4)C[C@H]23)c(Cl)c1
InChIInChI=1S/C20H24ClFN4O2.ClH/c21-16-9-14(22)1-2-15(16)20-18-12-28-19-11-25(10-17(19)26(18)24-23-20)6-3-13-4-7-27-8-5-13;/h1-2,9,13,17,19H,3-8,10-12H2;1H/t17-,19-;/m1./s1
InChIKeyLDBDDARLUWGNKX-POCMBTLOSA-N
MW443.35 g/mol
LogP3.73
Rot. Bonds4

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

(2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride (PubChem CID 86297580) has the molecular formula C20H25Cl2FN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is (2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride.

Molecular Properties

Compound Name(2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
PubChem CID86297580
Molecular FormulaC20H25Cl2FN4O2
Molecular Weight443.35 g/mol
Exact Mass442.13
IUPAC Name(2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
SMILESCl.Fc1ccc(-c2nnn3c2CO[C@@H]2CN(CCC4CCOCC4)C[C@H]23)c(Cl)c1
InChIInChI=1S/C20H24ClFN4O2.ClH/c21-16-9-14(22)1-2-15(16)20-18-12-28-19-11-25(10-17(19)26(18)24-23-20)6-3-13-4-7-27-8-5-13;/h1-2,9,13,17,19H,3-8,10-12H2;1H/t17-,19-;/m1./s1
InChIKeyLDBDDARLUWGNKX-POCMBTLOSA-N
XLogP3.73
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-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-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The IUPAC name of (2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride (CID 86297580) is (2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-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-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The canonical SMILES for (2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride is Cl.Fc1ccc(-c2nnn3c2CO[C@@H]2CN(CCC4CCOCC4)C[C@H]23)c(Cl)c1.
What is the InChIKey of (2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The InChIKey is LDBDDARLUWGNKX-POCMBTLOSA-N. The full InChI is InChI=1S/C20H24ClFN4O2.ClH/c21-16-9-14(22)1-2-15(16)20-18-12-28-19-11-25(10-17(19)26(18)24-23-20)6-3-13-4-7-27-8-5-13;/h1-2,9,13,17,19H,3-8,10-12H2;1H/t17-,19-;/m1./s1.
What are the key properties of (2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
(2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride has a molecular weight of 443.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-10-(2-chloro-4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride is sourced from PubChem (CID 86297580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).