4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C21H17NO — CID 146638375

IUPAC4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCc1c(C)c2oc3cccc(C)c3c2c2c1[nH]c1ccccc12
InChIInChI=1S/C21H17NO/c1-11-7-6-10-16-17(11)19-18-14-8-4-5-9-15(14)22-20(18)12(2)13(3)21(19)23-16/h4-10,22H,1-3H3
InChIKeyGOZPFPLZHISYBY-UHFFFAOYSA-N
MW299.37 g/mol
LogP6.15
Rot. Bonds

About 4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 146638375) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID146638375
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCc1c(C)c2oc3cccc(C)c3c2c2c1[nH]c1ccccc12
InChIInChI=1S/C21H17NO/c1-11-7-6-10-16-17(11)19-18-14-8-4-5-9-15(14)22-20(18)12(2)13(3)21(19)23-16/h4-10,22H,1-3H3
InChIKeyGOZPFPLZHISYBY-UHFFFAOYSA-N
XLogP6.15
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.37
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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CID 142290538
21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118201063
3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine
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CID 102175677
9-dibenzofuran-4-yl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126517821
3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
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12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
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Frequently Asked Questions

What is the IUPAC name of 4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 146638375) is 4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is Cc1c(C)c2oc3cccc(C)c3c2c2c1[nH]c1ccccc12.
What is the InChIKey of 4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is GOZPFPLZHISYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c1-11-7-6-10-16-17(11)19-18-14-8-4-5-9-15(14)22-20(18)12(2)13(3)21(19)23-16/h4-10,22H,1-3H3.
What are the key properties of 4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 299.37 g/mol, XLogP of 6.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,12-trimethyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 146638375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).