(11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

C13H17ClN6O2 — CID 137418432

IUPAC(11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCOCc1[nH]nc2c1Nc1ncc(Cl)c(n1)N[C@H](C)CCO2
InChIInChI=1S/C13H17ClN6O2/c1-7-3-4-22-12-10(9(6-21-2)19-20-12)17-13-15-5-8(14)11(16-7)18-13/h5,7H,3-4,6H2,1-2H3,(H,19,20)(H2,15,16,17,18)/t7-/m1/s1
InChIKeyJGHNQNILXZDUFU-SSDOTTSWSA-N
MW324.77 g/mol
LogP2.33
Rot. Bonds2

About (11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

(11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (PubChem CID 137418432) has the molecular formula C13H17ClN6O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is (11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.

Molecular Properties

Compound Name(11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
PubChem CID137418432
Molecular FormulaC13H17ClN6O2
Molecular Weight324.77 g/mol
Exact Mass324.11
IUPAC Name(11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCOCc1[nH]nc2c1Nc1ncc(Cl)c(n1)N[C@H](C)CCO2
InChIInChI=1S/C13H17ClN6O2/c1-7-3-4-22-12-10(9(6-21-2)19-20-12)17-13-15-5-8(14)11(16-7)18-13/h5,7H,3-4,6H2,1-2H3,(H,19,20)(H2,15,16,17,18)/t7-/m1/s1
InChIKeyJGHNQNILXZDUFU-SSDOTTSWSA-N
XLogP2.33
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene with MolForge

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Related Compounds

14-Chloro-4-methyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418282
(11R)-14-chloro-4,11-dimethyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418445
(R)-1,3,11-trimethyl-8-(trifluoromethyl)-1,4,10,11,12,13-hexahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394631
(10aS,13aS)-8-chloro-1-methyl-3-(trifluoromethyl)-1,4,10a,11,13a,14-hexahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394728
(10aS,13aS)-8-chloro-1-ethyl-3-(trifluoromethyl)-1,4,10a,11,13a,14-hexahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394881
14-Chloro-5-(3-fluorooxan-4-yl)-10-methoxy-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418241
14-Chloro-5-(4-fluorooxan-3-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418248
14-Chloro-11-(difluoromethyl)-4-methyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418249
14-Chloro-11-(fluoromethyl)-4-methyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418250
14-Chloro-10-fluoro-4,11-dimethyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418251
14-Chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418259
14-Chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418260

Frequently Asked Questions

What is the IUPAC name of (11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The IUPAC name of (11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 137418432) is (11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.
What is the SMILES notation for (11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The canonical SMILES for (11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is COCc1[nH]nc2c1Nc1ncc(Cl)c(n1)N[C@H](C)CCO2.
What is the InChIKey of (11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The InChIKey is JGHNQNILXZDUFU-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H17ClN6O2/c1-7-3-4-22-12-10(9(6-21-2)19-20-12)17-13-15-5-8(14)11(16-7)18-13/h5,7H,3-4,6H2,1-2H3,(H,19,20)(H2,15,16,17,18)/t7-/m1/s1.
What are the key properties of (11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
(11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene has a molecular weight of 324.77 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-14-chloro-4-(methoxymethyl)-11-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is sourced from PubChem (CID 137418432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).