(10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C12H15Cl2N3O — CID 167172639

IUPAC(10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCCN1CCN2c3ncc(Cl)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C12H15Cl2N3O/c1-2-16-3-4-17-8(6-16)7-18-11-10(14)9(13)5-15-12(11)17/h5,8H,2-4,6-7H2,1H3/t8-/m1/s1
InChIKeyKKEUNGYAGDTRQF-MRVPVSSYSA-N
MW288.18 g/mol
LogP2.29
Rot. Bonds1

About (10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

(10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 167172639) has the molecular formula C12H15Cl2N3O and a molecular weight of 288.18 g/mol. Its IUPAC name is (10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name(10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID167172639
Molecular FormulaC12H15Cl2N3O
Molecular Weight288.18 g/mol
Exact Mass287.06
IUPAC Name(10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCCN1CCN2c3ncc(Cl)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C12H15Cl2N3O/c1-2-16-3-4-17-8(6-16)7-18-11-10(14)9(13)5-15-12(11)17/h5,8H,2-4,6-7H2,1H3/t8-/m1/s1
InChIKeyKKEUNGYAGDTRQF-MRVPVSSYSA-N
XLogP2.29
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(11R)-5-chloro-13-ethyl-6-fluoro-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 167173577
7-(5-chloro-2-methylpyrimidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 137340601
(10S)-5,12-dimethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167192471
(1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 118351904
2-(1-ethylpyrrolidin-3-yl)pyrazole-3-carbonitrile
CID 105444431
tert-butyl (7R)-12-bromo-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 142469001
1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]propan-1-one
CID 163321831
(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
11-chloro-5,12,15-trimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167226896
(6aR)-8-benzyl-3-bromo-4-ethyl-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine
CID 134265673
2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]ethanamine
CID 115090123
4,5-dichloro-2-[(4-ethylmorpholin-2-yl)methyl]pyridazin-3-one
CID 114386480

Frequently Asked Questions

What is the IUPAC name of (10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of (10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 167172639) is (10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for (10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for (10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is CCN1CCN2c3ncc(Cl)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of (10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is KKEUNGYAGDTRQF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O/c1-2-16-3-4-17-8(6-16)7-18-11-10(14)9(13)5-15-12(11)17/h5,8H,2-4,6-7H2,1H3/t8-/m1/s1.
What are the key properties of (10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
(10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 288.18 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-5,6-dichloro-12-ethyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 167172639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).