4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

C12H13Cl2N5O — CID 158245278

IUPAC4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCC1CCOC2=NCC(Cl)=C2Nc2ncc(Cl)c(n2)N1
InChIInChI=1S/C12H13Cl2N5O/c1-6-2-3-20-11-9(7(13)4-15-11)18-12-16-5-8(14)10(17-6)19-12/h5-6H,2-4H2,1H3,(H2,16,17,18,19)
InChIKeyCRUITOJXSZYUKC-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.63
Rot. Bonds

About 4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (PubChem CID 158245278) has the molecular formula C12H13Cl2N5O and a molecular weight of 314.18 g/mol. Its IUPAC name is 4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.

Molecular Properties

Compound Name4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
PubChem CID158245278
Molecular FormulaC12H13Cl2N5O
Molecular Weight314.18 g/mol
Exact Mass313.05
IUPAC Name4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCC1CCOC2=NCC(Cl)=C2Nc2ncc(Cl)c(n2)N1
InChIInChI=1S/C12H13Cl2N5O/c1-6-2-3-20-11-9(7(13)4-15-11)18-12-16-5-8(14)10(17-6)19-12/h5-6H,2-4H2,1H3,(H2,16,17,18,19)
InChIKeyCRUITOJXSZYUKC-UHFFFAOYSA-N
XLogP2.63
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene with MolForge

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Related Compounds

(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
4-(14-chloro-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-pentaen-5-yl)cyclohexan-1-one
CID 137418578
(11R)-14-chloro-4-ethyl-11-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 137418604
2-(14-chloro-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-pentaen-5-yl)-2-methylpropanenitrile
CID 155397743
14-chloro-4,11-dimethyl-5-(2-methyloxan-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 137418242
(11R)-14-chloro-5-(3-fluoropiperidin-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 155387104
14-chloro-4,11-dimethyl-5-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclohexyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 155397824
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
(11R)-4,11,14-trimethyl-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 137418352
2-methyl-2-[(11R)-4,11,14-trimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propan-1-ol
CID 170396623
5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;14-chloro-5-cyclobutyl-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;14-chloro-5-cyclohexyl-11-(fluoromethyl)-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;14-chloro-5-cyclopentyl-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;14-chloro-4-methyl-5-(3-piperidin-1-ylcyclobutyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 158656130
14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium
CID 142515107

Frequently Asked Questions

What is the IUPAC name of 4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The IUPAC name of 4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 158245278) is 4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.
What is the SMILES notation for 4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The canonical SMILES for 4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is CC1CCOC2=NCC(Cl)=C2Nc2ncc(Cl)c(n2)N1.
What is the InChIKey of 4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The InChIKey is CRUITOJXSZYUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O/c1-6-2-3-20-11-9(7(13)4-15-11)18-12-16-5-8(14)10(17-6)19-12/h5-6H,2-4H2,1H3,(H2,16,17,18,19).
What are the key properties of 4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene has a molecular weight of 314.18 g/mol, XLogP of 2.63, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-dichloro-11-methyl-8-oxa-2,6,12,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is sourced from PubChem (CID 158245278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).