11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C16H20ClN5O2 — CID 167227012

IUPAC11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESCc1nc2c3c(nc(=O)n2C)N2C(C)CN(C)CC2COc3c1Cl
InChIInChI=1S/C16H20ClN5O2/c1-8-5-20(3)6-10-7-24-13-11-14(18-9(2)12(13)17)21(4)16(23)19-15(11)22(8)10/h8,10H,5-7H2,1-4H3
InChIKeyKILMQJAACUIOEA-UHFFFAOYSA-N
MW349.82 g/mol
LogP1.19
Rot. Bonds

About 11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 167227012) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

Compound Name11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
PubChem CID167227012
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESCc1nc2c3c(nc(=O)n2C)N2C(C)CN(C)CC2COc3c1Cl
InChIInChI=1S/C16H20ClN5O2/c1-8-5-20(3)6-10-7-24-13-11-14(18-9(2)12(13)17)21(4)16(23)19-15(11)22(8)10/h8,10H,5-7H2,1-4H3
InChIKeyKILMQJAACUIOEA-UHFFFAOYSA-N
XLogP1.19
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The IUPAC name of 11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 167227012) is 11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.
What is the SMILES notation for 11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The canonical SMILES for 11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is Cc1nc2c3c(nc(=O)n2C)N2C(C)CN(C)CC2COc3c1Cl.
What is the InChIKey of 11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The InChIKey is KILMQJAACUIOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-8-5-20(3)6-10-7-24-13-11-14(18-9(2)12(13)17)21(4)16(23)19-15(11)22(8)10/h8,10H,5-7H2,1-4H3.
What are the key properties of 11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 349.82 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 167227012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).