(2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride

C19H19ClFN5O — CID 86297180

IUPAC(2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
SMILESCl.Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4cccnc4)nnn23)cc1
InChIInChI=1S/C19H18FN5O.ClH/c20-15-5-3-13(4-6-15)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)14-2-1-7-21-8-14;/h1-8,16,18H,9-12H2;1H/t16-,18-;/m1./s1
InChIKeyUWMKLAHJGRYAGI-PHJLCXHGSA-N
MW387.85 g/mol
LogP2.86
Rot. Bonds3

About (2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride

(2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride (PubChem CID 86297180) has the molecular formula C19H19ClFN5O and a molecular weight of 387.85 g/mol. Its IUPAC name is (2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride.

Molecular Properties

Compound Name(2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
PubChem CID86297180
Molecular FormulaC19H19ClFN5O
Molecular Weight387.85 g/mol
Exact Mass387.13
IUPAC Name(2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
SMILESCl.Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4cccnc4)nnn23)cc1
InChIInChI=1S/C19H18FN5O.ClH/c20-15-5-3-13(4-6-15)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)14-2-1-7-21-8-14;/h1-8,16,18H,9-12H2;1H/t16-,18-;/m1./s1
InChIKeyUWMKLAHJGRYAGI-PHJLCXHGSA-N
XLogP2.86
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-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)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The IUPAC name of (2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride (CID 86297180) is (2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-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)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The canonical SMILES for (2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride is Cl.Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4cccnc4)nnn23)cc1.
What is the InChIKey of (2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The InChIKey is UWMKLAHJGRYAGI-PHJLCXHGSA-N. The full InChI is InChI=1S/C19H18FN5O.ClH/c20-15-5-3-13(4-6-15)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)14-2-1-7-21-8-14;/h1-8,16,18H,9-12H2;1H/t16-,18-;/m1./s1.
What are the key properties of (2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
(2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride has a molecular weight of 387.85 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride is sourced from PubChem (CID 86297180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).