(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

C20H24ClFN4O2 — CID 86297583

IUPAC(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
SMILESFc1ccc(-c2nnn3c2CO[C@H]2CN(CCC4CCOCC4)C[C@@H]23)c(Cl)c1
InChIInChI=1S/C20H24ClFN4O2/c21-16-9-14(22)1-2-15(16)20-18-12-28-19-11-25(10-17(19)26(18)24-23-20)6-3-13-4-7-27-8-5-13/h1-2,9,13,17,19H,3-8,10-12H2/t17-,19-/m0/s1
InChIKeyHMATWXPDBUWJPM-HKUYNNGSSA-N
MW406.89 g/mol
LogP3.31
Rot. Bonds4

About (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

(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 (PubChem CID 86297583) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86297583
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC Name(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
SMILESFc1ccc(-c2nnn3c2CO[C@H]2CN(CCC4CCOCC4)C[C@@H]23)c(Cl)c1
InChIInChI=1S/C20H24ClFN4O2/c21-16-9-14(22)1-2-15(16)20-18-12-28-19-11-25(10-17(19)26(18)24-23-20)6-3-13-4-7-27-8-5-13/h1-2,9,13,17,19H,3-8,10-12H2/t17-,19-/m0/s1
InChIKeyHMATWXPDBUWJPM-HKUYNNGSSA-N
XLogP3.31
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 86297572
(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
(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-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)-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
(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
(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795148
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1ccc(-c2nnn3c2CO[C@H]2CN(CCC4CCOCC4)C[C@@H]23)c(Cl)c1.
What is the InChIKey of (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?
The InChIKey is HMATWXPDBUWJPM-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H24ClFN4O2/c21-16-9-14(22)1-2-15(16)20-18-12-28-19-11-25(10-17(19)26(18)24-23-20)6-3-13-4-7-27-8-5-13/h1-2,9,13,17,19H,3-8,10-12H2/t17-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.89 g/mol, XLogP of 3.31, 4 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-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 86297583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).