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

C18H22ClFN4O2 — CID 86295349

IUPAC(2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
SMILESCl.Fc1ccccc1-c1nnn2c1CO[C@H]1CN(C[C@H]3CCOC3)C[C@@H]12
InChIInChI=1S/C18H21FN4O2.ClH/c19-14-4-2-1-3-13(14)18-16-11-25-17-9-22(7-12-5-6-24-10-12)8-15(17)23(16)21-20-18;/h1-4,12,15,17H,5-11H2;1H/t12-,15+,17+;/m1./s1
InChIKeyJMFCTNCYCPZNRR-VSTSFNLTSA-N
MW380.85 g/mol
LogP2.30
Rot. Bonds3

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

(2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride (PubChem CID 86295349) has the molecular formula C18H22ClFN4O2 and a molecular weight of 380.85 g/mol. Its IUPAC name is (2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride.

Molecular Properties

Compound Name(2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
PubChem CID86295349
Molecular FormulaC18H22ClFN4O2
Molecular Weight380.85 g/mol
Exact Mass380.14
IUPAC Name(2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
SMILESCl.Fc1ccccc1-c1nnn2c1CO[C@H]1CN(C[C@H]3CCOC3)C[C@@H]12
InChIInChI=1S/C18H21FN4O2.ClH/c19-14-4-2-1-3-13(14)18-16-11-25-17-9-22(7-12-5-6-24-10-12)8-15(17)23(16)21-20-18;/h1-4,12,15,17H,5-11H2;1H/t12-,15+,17+;/m1./s1
InChIKeyJMFCTNCYCPZNRR-VSTSFNLTSA-N
XLogP2.30
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2S,6S)-10-(2-fluorophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295773
(2S,6S)-10-(2-chloro-4-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 86297572
(2S,6S)-10-(2-fluorophenyl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295987
(2R,6R)-10-(2-fluorophenyl)-4-[(6-methoxy-3-pyridinyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295356
(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
(2S,6S)-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
CID 86297583
(2R,6R)-10-(2,4-difluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 86295558
(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxolan-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021296
3-(2-fluorophenyl)-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 127418137
(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
N-[(2S)-1-(2-fluorophenyl)propan-2-yl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
CID 99824765
N-[(2S)-1-(2-fluorophenyl)propan-2-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-amine
CID 99824763

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The IUPAC name of (2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride (CID 86295349) is (2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride.
What is the SMILES notation for (2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The canonical SMILES for (2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride is Cl.Fc1ccccc1-c1nnn2c1CO[C@H]1CN(C[C@H]3CCOC3)C[C@@H]12.
What is the InChIKey of (2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The InChIKey is JMFCTNCYCPZNRR-VSTSFNLTSA-N. The full InChI is InChI=1S/C18H21FN4O2.ClH/c19-14-4-2-1-3-13(14)18-16-11-25-17-9-22(7-12-5-6-24-10-12)8-15(17)23(16)21-20-18;/h1-4,12,15,17H,5-11H2;1H/t12-,15+,17+;/m1./s1.
What are the key properties of (2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
(2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride has a molecular weight of 380.85 g/mol, XLogP of 2.30, 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-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride is sourced from PubChem (CID 86295349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).