10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene

C21H17NO — CID 164814685

IUPAC10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
SMILESCc1ccnc2c1C(C)(C)c1cccc3oc4cccc-2c4c13
InChIInChI=1S/C21H17NO/c1-12-10-11-22-20-13-6-4-8-15-17(13)18-14(21(2,3)19(12)20)7-5-9-16(18)23-15/h4-11H,1-3H3
InChIKeySSQFUNJKYQYIRK-UHFFFAOYSA-N
MW299.37 g/mol
LogP5.60
Rot. Bonds

About 10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene

10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene (PubChem CID 164814685) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene.

Molecular Properties

Compound Name10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
PubChem CID164814685
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
SMILESCc1ccnc2c1C(C)(C)c1cccc3oc4cccc-2c4c13
InChIInChI=1S/C21H17NO/c1-12-10-11-22-20-13-6-4-8-15-17(13)18-14(21(2,3)19(12)20)7-5-9-16(18)23-15/h4-11H,1-3H3
InChIKeySSQFUNJKYQYIRK-UHFFFAOYSA-N
XLogP5.60
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.37
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene with MolForge

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Related Compounds

12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene
CID 164814400
5,20,20-trimethyl-9-oxa-4,6,15-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 170363195
12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene
CID 164815447
14,14,20-trimethyl-23-oxahexacyclo[13.6.1.16,9.02,7.08,13.019,22]tricosa-1(21),2(7),3,5,8(13),9,11,15,17,19(22)-decaene
CID 140917837
20-(2,2-dimethylpropyl)-16,16-dimethyl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17(22),18,20-undecaene
CID 164814946
6-fluoro-4,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 134201762
5,5,9-trimethylindeno[1,2-b]pyridine
CID 58050073
1-(9,9-dimethylfluoren-1-yl)isoquinoline
CID 90835059
3,3-dimethyl-14-oxa-8,23-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaene
CID 170363296
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-9-oxa-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 130232596
4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5,5-dimethylindeno[1,2-b]pyridine
CID 59747180
2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridine
CID 121342988

Frequently Asked Questions

What is the IUPAC name of 10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene?
The IUPAC name of 10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene (CID 164814685) is 10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene.
What is the SMILES notation for 10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene?
The canonical SMILES for 10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene is Cc1ccnc2c1C(C)(C)c1cccc3oc4cccc-2c4c13.
What is the InChIKey of 10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene?
The InChIKey is SSQFUNJKYQYIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c1-12-10-11-22-20-13-6-4-8-15-17(13)18-14(21(2,3)19(12)20)7-5-9-16(18)23-15/h4-11H,1-3H3.
What are the key properties of 10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene?
10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene has a molecular weight of 299.37 g/mol, XLogP of 5.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene is sourced from PubChem (CID 164814685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).