3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene

C20H17ClN4 — CID 137221919

IUPAC3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene
SMILESCC(C)(C)c1nnc2c3ccccc3c3c4cc(Cl)ccc4[nH]c3n12
InChIInChI=1S/C20H17ClN4/c1-20(2,3)19-24-23-17-13-7-5-4-6-12(13)16-14-10-11(21)8-9-15(14)22-18(16)25(17)19/h4-10,22H,1-3H3
InChIKeyHWAWNBAYFLSWOE-UHFFFAOYSA-N
MW348.84 g/mol
LogP5.47
Rot. Bonds

About 3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene

3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene (PubChem CID 137221919) has the molecular formula C20H17ClN4 and a molecular weight of 348.84 g/mol. Its IUPAC name is 3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene
PubChem CID137221919
Molecular FormulaC20H17ClN4
Molecular Weight348.84 g/mol
Exact Mass348.11
IUPAC Name3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene
SMILESCC(C)(C)c1nnc2c3ccccc3c3c4cc(Cl)ccc4[nH]c3n12
InChIInChI=1S/C20H17ClN4/c1-20(2,3)19-24-23-17-13-7-5-4-6-12(13)16-14-10-11(21)8-9-15(14)22-18(16)25(17)19/h4-10,22H,1-3H3
InChIKeyHWAWNBAYFLSWOE-UHFFFAOYSA-N
XLogP5.47
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.84
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

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CID 135234567
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6-chloro-9-phenylpyrido[2,3-b]indole;6-chloro-9H-pyrido[2,3-b]indole;iodobenzene
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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene?
The IUPAC name of 3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene (CID 137221919) is 3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene.
What is the SMILES notation for 3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene?
The canonical SMILES for 3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene is CC(C)(C)c1nnc2c3ccccc3c3c4cc(Cl)ccc4[nH]c3n12.
What is the InChIKey of 3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene?
The InChIKey is HWAWNBAYFLSWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4/c1-20(2,3)19-24-23-17-13-7-5-4-6-12(13)16-14-10-11(21)8-9-15(14)22-18(16)25(17)19/h4-10,22H,1-3H3.
What are the key properties of 3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene?
3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene has a molecular weight of 348.84 g/mol, XLogP of 5.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-16-chloro-2,4,5,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene is sourced from PubChem (CID 137221919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).