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

C19H23FN4O2 — CID 86295561

IUPAC(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccccc1-c1nnn2c1CO[C@H]1CN(CC3CCOCC3)C[C@@H]12
InChIInChI=1S/C19H23FN4O2/c20-15-4-2-1-3-14(15)19-17-12-26-18-11-23(9-13-5-7-25-8-6-13)10-16(18)24(17)22-21-19/h1-4,13,16,18H,5-12H2/t16-,18-/m0/s1
InChIKeyJTNPZSRQQTYVNX-WMZOPIPTSA-N
MW358.42 g/mol
LogP2.27
Rot. Bonds3

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

(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 86295561) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID86295561
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccccc1-c1nnn2c1CO[C@H]1CN(CC3CCOCC3)C[C@@H]12
InChIInChI=1S/C19H23FN4O2/c20-15-4-2-1-3-14(15)19-17-12-26-18-11-23(9-13-5-7-25-8-6-13)10-16(18)24(17)22-21-19/h1-4,13,16,18H,5-12H2/t16-,18-/m0/s1
InChIKeyJTNPZSRQQTYVNX-WMZOPIPTSA-N
XLogP2.27
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6R)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 24862176
(2R,6R)-4-benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 24862231
(2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 42611023
(2S,6S)-4-benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594147
(2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594288
4-Benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 67404471
4-Benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 74336706
(2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295352
(2R,6R)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295555
(2R,6R)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295563
(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295769
(2R,6R)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-2-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86296201

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 86295561) is (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1ccccc1-c1nnn2c1CO[C@H]1CN(CC3CCOCC3)C[C@@H]12.
What is the InChIKey of (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is JTNPZSRQQTYVNX-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H23FN4O2/c20-15-4-2-1-3-14(15)19-17-12-26-18-11-23(9-13-5-7-25-8-6-13)10-16(18)24(17)22-21-19/h1-4,13,16,18H,5-12H2/t16-,18-/m0/s1.
What are the key properties of (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 358.42 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 86295561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).