benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate

C21H22N6O4 — CID 91043743

IUPACbenzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate
SMILESCC(Cn1ncc2ccc3c(c21)OC(CN=[N+]=[N-])CO3)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H22N6O4/c1-14(25-21(28)30-12-15-5-3-2-4-6-15)11-27-19-16(9-24-27)7-8-18-20(19)31-17(13-29-18)10-23-26-22/h2-9,14,17H,10-13H2,1H3,(H,25,28)
InChIKeySGLZUKWDSACBNI-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.80
Rot. Bonds7

About benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate

benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate (PubChem CID 91043743) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate
PubChem CID91043743
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Namebenzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate
SMILESCC(Cn1ncc2ccc3c(c21)OC(CN=[N+]=[N-])CO3)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H22N6O4/c1-14(25-21(28)30-12-15-5-3-2-4-6-15)11-27-19-16(9-24-27)7-8-18-20(19)31-17(13-29-18)10-23-26-22/h2-9,14,17H,10-13H2,1H3,(H,25,28)
InChIKeySGLZUKWDSACBNI-UHFFFAOYSA-N
XLogP3.80
TPSA123.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate
CID 86759655
benzyl 1-[2-(phenylmethoxycarbonylamino)propyl]furo[2,3-g]indazole-7-carboxylate
CID 68856365
benzyl N-[1-(4-amino-5-carbamoylpyrazol-1-yl)propan-2-yl]carbamate
CID 154705981
benzyl N-[(2R)-1-(4-amino-5-carbamoylpyrazol-1-yl)propan-2-yl]carbamate
CID 154703490
benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate
CID 38450481
ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 57010821
benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate
CID 135023789
benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate
CID 101460182
1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-ol
CID 22496571
benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate
CID 123647814
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate (CID 91043743) is benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate is CC(Cn1ncc2ccc3c(c21)OC(CN=[N+]=[N-])CO3)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate?
The InChIKey is SGLZUKWDSACBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-14(25-21(28)30-12-15-5-3-2-4-6-15)11-27-19-16(9-24-27)7-8-18-20(19)31-17(13-29-18)10-23-26-22/h2-9,14,17H,10-13H2,1H3,(H,25,28).
What are the key properties of benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate?
benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate has a molecular weight of 422.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 91043743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).