(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

C18H21ClF2N4O2 — CID 86295558

IUPAC(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
SMILESCl.Fc1ccc(-c2nnn3c2CO[C@@H]2CN(C4CCOCC4)C[C@H]23)c(F)c1
InChIInChI=1S/C18H20F2N4O2.ClH/c19-11-1-2-13(14(20)7-11)18-16-10-26-17-9-23(12-3-5-25-6-4-12)8-15(17)24(16)22-21-18;/h1-2,7,12,15,17H,3-6,8-10H2;1H/t15-,17-;/m1./s1
InChIKeySZDFQQPBIUQWBB-SSPJITILSA-N
MW398.84 g/mol
LogP2.58
Rot. Bonds2

About (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

(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 (PubChem CID 86295558) has the molecular formula C18H21ClF2N4O2 and a molecular weight of 398.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86295558
Molecular FormulaC18H21ClF2N4O2
Molecular Weight398.84 g/mol
Exact Mass398.13
IUPAC Name(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
SMILESCl.Fc1ccc(-c2nnn3c2CO[C@@H]2CN(C4CCOCC4)C[C@H]23)c(F)c1
InChIInChI=1S/C18H20F2N4O2.ClH/c19-11-1-2-13(14(20)7-11)18-16-10-26-17-9-23(12-3-5-25-6-4-12)8-15(17)24(16)22-21-18;/h1-2,7,12,15,17H,3-6,8-10H2;1H/t15-,17-;/m1./s1
InChIKeySZDFQQPBIUQWBB-SSPJITILSA-N
XLogP2.58
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)-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-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
(3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine
CID 70966130
(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)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97413240
(4aR,7aR)-4-benzyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 155985802
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Fc1ccc(-c2nnn3c2CO[C@@H]2CN(C4CCOCC4)C[C@H]23)c(F)c1.
What is the InChIKey of (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?
The InChIKey is SZDFQQPBIUQWBB-SSPJITILSA-N. The full InChI is InChI=1S/C18H20F2N4O2.ClH/c19-11-1-2-13(14(20)7-11)18-16-10-26-17-9-23(12-3-5-25-6-4-12)8-15(17)24(16)22-21-18;/h1-2,7,12,15,17H,3-6,8-10H2;1H/t15-,17-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 398.84 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86295558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).