tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate

C16H20N4O3 — CID 176628918

IUPACtert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate
SMILESCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)Cn2ccc3ccnc1c32
InChIInChI=1S/C16H20N4O3/c1-16(2,3)23-15(22)18-11-9-20-8-6-10-5-7-17-13(12(10)20)19(4)14(11)21/h5-8,11H,9H2,1-4H3,(H,18,22)/t11-/m0/s1
InChIKeyRTQNLDMIAIUFAA-NSHDSACASA-N
MW316.36 g/mol
LogP1.91
Rot. Bonds1

About tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate

tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate (PubChem CID 176628918) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate
PubChem CID176628918
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nametert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate
SMILESCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)Cn2ccc3ccnc1c32
InChIInChI=1S/C16H20N4O3/c1-16(2,3)23-15(22)18-11-9-20-8-6-10-5-7-17-13(12(10)20)19(4)14(11)21/h5-8,11H,9H2,1-4H3,(H,18,22)/t11-/m0/s1
InChIKeyRTQNLDMIAIUFAA-NSHDSACASA-N
XLogP1.91
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate?
The IUPAC name of tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate (CID 176628918) is tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate?
The canonical SMILES for tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate is CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)Cn2ccc3ccnc1c32.
What is the InChIKey of tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate?
The InChIKey is RTQNLDMIAIUFAA-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O3/c1-16(2,3)23-15(22)18-11-9-20-8-6-10-5-7-17-13(12(10)20)19(4)14(11)21/h5-8,11H,9H2,1-4H3,(H,18,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate?
tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate has a molecular weight of 316.36 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate is sourced from PubChem (CID 176628918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).