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

C18H25ClN6O2 — CID 137418242

IUPAC14-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
SMILESCc1c2c(nn1C1CCOC(C)C1)OCCC(C)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C18H25ClN6O2/c1-10-4-6-27-17-15(22-18-20-9-14(19)16(21-10)23-18)12(3)25(24-17)13-5-7-26-11(2)8-13/h9-11,13H,4-8H2,1-3H3,(H2,20,21,22,23)
InChIKeyOUAOVGYQRZQONY-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.70
Rot. Bonds1

About 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

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 (PubChem CID 137418242) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID137418242
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name14-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
SMILESCc1c2c(nn1C1CCOC(C)C1)OCCC(C)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C18H25ClN6O2/c1-10-4-6-27-17-15(22-18-20-9-14(19)16(21-10)23-18)12(3)25(24-17)13-5-7-26-11(2)8-13/h9-11,13H,4-8H2,1-3H3,(H2,20,21,22,23)
InChIKeyOUAOVGYQRZQONY-UHFFFAOYSA-N
XLogP3.70
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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
(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
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
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
4,11,14-trimethyl-5-(oxan-4-yl)-8,12-dioxa-2,5,6,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 142515128
14-chloro-4-methyl-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 137418335
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-10-(difluoromethoxy)-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 155397880
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(nn1C1CCOC(C)C1)OCCC(C)Nc1nc(ncc1Cl)N2.
What is the InChIKey of 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?
The InChIKey is OUAOVGYQRZQONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O2/c1-10-4-6-27-17-15(22-18-20-9-14(19)16(21-10)23-18)12(3)25(24-17)13-5-7-26-11(2)8-13/h9-11,13H,4-8H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 392.89 g/mol, XLogP of 3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137418242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).