5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C14H20ClN3O2 — CID 167173229

IUPAC5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCOc1nc2c(cc1Cl)OCC1CN(C(C)C)CCN21
InChIInChI=1S/C14H20ClN3O2/c1-9(2)17-4-5-18-10(7-17)8-20-12-6-11(15)14(19-3)16-13(12)18/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyJJEVAQWFZZLJOI-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.04
Rot. Bonds2

About 5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 167173229) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID167173229
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCOc1nc2c(cc1Cl)OCC1CN(C(C)C)CCN21
InChIInChI=1S/C14H20ClN3O2/c1-9(2)17-4-5-18-10(7-17)8-20-12-6-11(15)14(19-3)16-13(12)18/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyJJEVAQWFZZLJOI-UHFFFAOYSA-N
XLogP2.04
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene with MolForge

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Related Compounds

(10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167172630
1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone
CID 167173596
5-morpholin-4-yl-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167172716
(11S)-5-methoxy-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167172640
(11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167172736
(8aS)-7-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 131632865
N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 164550586
5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173621
(11S)-13-propan-2-yl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 171587455
(10S)-5,12-dimethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167192471
(9R,11R)-9-methyl-13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173172
(10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene
CID 167173589

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of 5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 167173229) is 5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for 5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for 5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is COc1nc2c(cc1Cl)OCC1CN(C(C)C)CCN21.
What is the InChIKey of 5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is JJEVAQWFZZLJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-9(2)17-4-5-18-10(7-17)8-20-12-6-11(15)14(19-3)16-13(12)18/h6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of 5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 297.79 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 167173229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).