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

C19H18FN5O — CID 86298405

IUPAC(2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(CN2C[C@@H]3OCc4c(-c5ccccn5)nnn4[C@H]3C2)cc1
InChIInChI=1S/C19H18FN5O/c20-14-6-4-13(5-7-14)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)15-3-1-2-8-21-15/h1-8,16,18H,9-12H2/t16-,18-/m0/s1
InChIKeyRNAQNXQYZLMIPH-WMZOPIPTSA-N
MW351.38 g/mol
LogP2.43
Rot. Bonds3

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

(2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 86298405) has the molecular formula C19H18FN5O and a molecular weight of 351.38 g/mol. Its IUPAC name is (2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID86298405
Molecular FormulaC19H18FN5O
Molecular Weight351.38 g/mol
Exact Mass351.15
IUPAC Name(2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(CN2C[C@@H]3OCc4c(-c5ccccn5)nnn4[C@H]3C2)cc1
InChIInChI=1S/C19H18FN5O/c20-14-6-4-13(5-7-14)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)15-3-1-2-8-21-15/h1-8,16,18H,9-12H2/t16-,18-/m0/s1
InChIKeyRNAQNXQYZLMIPH-WMZOPIPTSA-N
XLogP2.43
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 86298405) is (2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1ccc(CN2C[C@@H]3OCc4c(-c5ccccn5)nnn4[C@H]3C2)cc1.
What is the InChIKey of (2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is RNAQNXQYZLMIPH-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H18FN5O/c20-14-6-4-13(5-7-14)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)15-3-1-2-8-21-15/h1-8,16,18H,9-12H2/t16-,18-/m0/s1.
What are the key properties of (2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 351.38 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 86298405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).