7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

C16H20ClNO — CID 22153423

IUPAC7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESCC(C)Cc1oc2ccc(Cl)c3c2c1CN(C)CC3
InChIInChI=1S/C16H20ClNO/c1-10(2)8-15-12-9-18(3)7-6-11-13(17)4-5-14(19-15)16(11)12/h4-5,10H,6-9H2,1-3H3
InChIKeyFYPFWOGECBWTDR-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.27
Rot. Bonds2

About 7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (PubChem CID 22153423) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is 7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.

Molecular Properties

Compound Name7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
PubChem CID22153423
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC Name7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESCC(C)Cc1oc2ccc(Cl)c3c2c1CN(C)CC3
InChIInChI=1S/C16H20ClNO/c1-10(2)8-15-12-9-18(3)7-6-11-13(17)4-5-14(19-15)16(11)12/h4-5,10H,6-9H2,1-3H3
InChIKeyFYPFWOGECBWTDR-UHFFFAOYSA-N
XLogP4.27
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The IUPAC name of 7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (CID 22153423) is 7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.
What is the SMILES notation for 7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The canonical SMILES for 7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is CC(C)Cc1oc2ccc(Cl)c3c2c1CN(C)CC3.
What is the InChIKey of 7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The InChIKey is FYPFWOGECBWTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-10(2)8-15-12-9-18(3)7-6-11-13(17)4-5-14(19-15)16(11)12/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene has a molecular weight of 277.80 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-11-methyl-2-(2-methylpropyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is sourced from PubChem (CID 22153423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).