(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

C19H23Cl2FN4O2 — CID 86297572

IUPAC(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
SMILESCl.Fc1ccc(-c2nnn3c2CO[C@H]2CN(CC4CCOCC4)C[C@@H]23)c(Cl)c1
InChIInChI=1S/C19H22ClFN4O2.ClH/c20-15-7-13(21)1-2-14(15)19-17-11-27-18-10-24(8-12-3-5-26-6-4-12)9-16(18)25(17)23-22-19;/h1-2,7,12,16,18H,3-6,8-11H2;1H/t16-,18-;/m0./s1
InChIKeyMBHJVQDJPCPBNI-AKXYIILFSA-N
MW429.32 g/mol
LogP3.34
Rot. Bonds3

About (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

(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 (PubChem CID 86297572) has the molecular formula C19H23Cl2FN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86297572
Molecular FormulaC19H23Cl2FN4O2
Molecular Weight429.32 g/mol
Exact Mass428.12
IUPAC Name(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
SMILESCl.Fc1ccc(-c2nnn3c2CO[C@H]2CN(CC4CCOCC4)C[C@@H]23)c(Cl)c1
InChIInChI=1S/C19H22ClFN4O2.ClH/c20-15-7-13(21)1-2-14(15)19-17-11-27-18-10-24(8-12-3-5-26-6-4-12)9-16(18)25(17)23-22-19;/h1-2,7,12,16,18H,3-6,8-11H2;1H/t16-,18-;/m0./s1
InChIKeyMBHJVQDJPCPBNI-AKXYIILFSA-N
XLogP3.34
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(2R,6R)-10-(4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 86296198
(2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86297369
(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
(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 161011811
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Fc1ccc(-c2nnn3c2CO[C@H]2CN(CC4CCOCC4)C[C@@H]23)c(Cl)c1.
What is the InChIKey of (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?
The InChIKey is MBHJVQDJPCPBNI-AKXYIILFSA-N. The full InChI is InChI=1S/C19H22ClFN4O2.ClH/c20-15-7-13(21)1-2-14(15)19-17-11-27-18-10-24(8-12-3-5-26-6-4-12)9-16(18)25(17)23-22-19;/h1-2,7,12,16,18H,3-6,8-11H2;1H/t16-,18-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 429.32 g/mol, XLogP of 3.34, 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-chloro-4-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride is sourced from PubChem (CID 86297572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).