16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

C23H20N2O — CID 177066704

IUPAC16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
SMILESCc1cnc2c3c(ccc(C(C)(C)C)c13)Oc1cc3ncccc3cc1-2
InChIInChI=1S/C23H20N2O/c1-13-12-25-22-15-10-14-6-5-9-24-17(14)11-19(15)26-18-8-7-16(23(2,3)4)20(13)21(18)22/h5-12H,1-4H3
InChIKeyOTBVLHOQIGVDOE-UHFFFAOYSA-N
MW340.43 g/mol
LogP6.16
Rot. Bonds

About 16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (PubChem CID 177066704) has the molecular formula C23H20N2O and a molecular weight of 340.43 g/mol. Its IUPAC name is 16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

Molecular Properties

Compound Name16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
PubChem CID177066704
Molecular FormulaC23H20N2O
Molecular Weight340.43 g/mol
Exact Mass340.16
IUPAC Name16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
SMILESCc1cnc2c3c(ccc(C(C)(C)C)c13)Oc1cc3ncccc3cc1-2
InChIInChI=1S/C23H20N2O/c1-13-12-25-22-15-10-14-6-5-9-24-17(14)11-19(15)26-18-8-7-16(23(2,3)4)20(13)21(18)22/h5-12H,1-4H3
InChIKeyOTBVLHOQIGVDOE-UHFFFAOYSA-N
XLogP6.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.43
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The IUPAC name of 16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (CID 177066704) is 16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.
What is the SMILES notation for 16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The canonical SMILES for 16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is Cc1cnc2c3c(ccc(C(C)(C)C)c13)Oc1cc3ncccc3cc1-2.
What is the InChIKey of 16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The InChIKey is OTBVLHOQIGVDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O/c1-13-12-25-22-15-10-14-6-5-9-24-17(14)11-19(15)26-18-8-7-16(23(2,3)4)20(13)21(18)22/h5-12H,1-4H3.
What are the key properties of 16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene has a molecular weight of 340.43 g/mol, XLogP of 6.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-tert-butyl-18-methyl-12-oxa-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is sourced from PubChem (CID 177066704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).