tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate

C20H23N3O3 — CID 167470506

IUPACtert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc3c4c(cccc24)NC3=O)C1
InChIInChI=1S/C20H23N3O3/c1-20(2,3)26-19(25)23-11-5-10-22(12-23)16-9-8-14-17-13(16)6-4-7-15(17)21-18(14)24/h4,6-9H,5,10-12H2,1-3H3,(H,21,24)
InChIKeyCSVHYOWRCMQHIT-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate

tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate (PubChem CID 167470506) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate
PubChem CID167470506
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nametert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc3c4c(cccc24)NC3=O)C1
InChIInChI=1S/C20H23N3O3/c1-20(2,3)26-19(25)23-11-5-10-22(12-23)16-9-8-14-17-13(16)6-4-7-15(17)21-18(14)24/h4,6-9H,5,10-12H2,1-3H3,(H,21,24)
InChIKeyCSVHYOWRCMQHIT-UHFFFAOYSA-N
XLogP3.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 163257960
tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate
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tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate (CID 167470506) is tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc3c4c(cccc24)NC3=O)C1.
What is the InChIKey of tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate?
The InChIKey is CSVHYOWRCMQHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-20(2,3)26-19(25)23-11-5-10-22(12-23)16-9-8-14-17-13(16)6-4-7-15(17)21-18(14)24/h4,6-9H,5,10-12H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate?
tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 167470506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).