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

C14H15FN4O — CID 44594861

IUPAC(2S,6S)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(CN2C[C@@H]3OCc4cnnn4[C@H]3C2)cc1
InChIInChI=1S/C14H15FN4O/c15-11-3-1-10(2-4-11)6-18-7-13-14(8-18)20-9-12-5-16-17-19(12)13/h1-5,13-14H,6-9H2/t13-,14-/m0/s1
InChIKeyZFXGPINTKZWOAP-KBPBESRZSA-N
MW274.30 g/mol
LogP1.37
Rot. Bonds2

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

(2S,6S)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 44594861) has the molecular formula C14H15FN4O and a molecular weight of 274.30 g/mol. Its IUPAC name is (2S,6S)-4-[(4-fluorophenyl)methyl]-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]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID44594861
Molecular FormulaC14H15FN4O
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC Name(2S,6S)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(CN2C[C@@H]3OCc4cnnn4[C@H]3C2)cc1
InChIInChI=1S/C14H15FN4O/c15-11-3-1-10(2-4-11)6-18-7-13-14(8-18)20-9-12-5-16-17-19(12)13/h1-5,13-14H,6-9H2/t13-,14-/m0/s1
InChIKeyZFXGPINTKZWOAP-KBPBESRZSA-N
XLogP1.37
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-[(4-fluorophenyl)methyl]-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]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 44594861) is (2S,6S)-4-[(4-fluorophenyl)methyl]-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]-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]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1ccc(CN2C[C@@H]3OCc4cnnn4[C@H]3C2)cc1.
What is the InChIKey of (2S,6S)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is ZFXGPINTKZWOAP-KBPBESRZSA-N. The full InChI is InChI=1S/C14H15FN4O/c15-11-3-1-10(2-4-11)6-18-7-13-14(8-18)20-9-12-5-16-17-19(12)13/h1-5,13-14H,6-9H2/t13-,14-/m0/s1.
What are the key properties of (2S,6S)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6S)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 274.30 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 44594861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).