15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

C23H19NO — CID 164748440

IUPAC15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
SMILESCC(C)(C)c1cc2c3c(nccc3c1)-c1cc3ccccc3cc1O2
InChIInChI=1S/C23H19NO/c1-23(2,3)17-10-16-8-9-24-22-18-11-14-6-4-5-7-15(14)12-19(18)25-20(13-17)21(16)22/h4-13H,1-3H3
InChIKeyRNFUAUIUSADBIQ-UHFFFAOYSA-N
MW325.41 g/mol
LogP6.46
Rot. Bonds

About 15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (PubChem CID 164748440) has the molecular formula C23H19NO and a molecular weight of 325.41 g/mol. Its IUPAC name is 15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

Molecular Properties

Compound Name15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
PubChem CID164748440
Molecular FormulaC23H19NO
Molecular Weight325.41 g/mol
Exact Mass325.15
IUPAC Name15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
SMILESCC(C)(C)c1cc2c3c(nccc3c1)-c1cc3ccccc3cc1O2
InChIInChI=1S/C23H19NO/c1-23(2,3)17-10-16-8-9-24-22-18-11-14-6-4-5-7-15(14)12-19(18)25-20(13-17)21(16)22/h4-13H,1-3H3
InChIKeyRNFUAUIUSADBIQ-UHFFFAOYSA-N
XLogP6.46
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.41
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene with MolForge

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Related Compounds

15-methyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164748268
15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164748209
15-cyclohexyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164748368
15-tert-butylspiro[20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene-12,9'-fluorene]
CID 164748256
15-tert-butylspiro[20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene-12,1'-cyclopentane]
CID 164748815
10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
CID 162474300
[15-(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-yl]methyl-trimethylgermane
CID 176606976
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
15-tert-butylspiro[5,20-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-12,9'-fluorene]
CID 164748912
(10-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-14-yl)-trimethylgermane
CID 176606996
12-oxa-15-thia-17,19-diazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2,4,6,8,10,13,16,18-nonaen-14-yl-tri(propan-2-yl)silane
CID 176865734
8,10-dimethyl-15-(3-methylbutan-2-yl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 176881011

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The IUPAC name of 15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (CID 164748440) is 15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.
What is the SMILES notation for 15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The canonical SMILES for 15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is CC(C)(C)c1cc2c3c(nccc3c1)-c1cc3ccccc3cc1O2.
What is the InChIKey of 15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The InChIKey is RNFUAUIUSADBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO/c1-23(2,3)17-10-16-8-9-24-22-18-11-14-6-4-5-7-15(14)12-19(18)25-20(13-17)21(16)22/h4-13H,1-3H3.
What are the key properties of 15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene has a molecular weight of 325.41 g/mol, XLogP of 6.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is sourced from PubChem (CID 164748440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).