benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate

C19H18N4O6 — CID 152677017

IUPACbenzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate
SMILESO=C(N[C@@H]1C[C@@H]2COc3ncc([N+](=O)[O-])cc3C(=O)N2C1)OCc1ccccc1
InChIInChI=1S/C19H18N4O6/c24-18-16-7-14(23(26)27)8-20-17(16)28-11-15-6-13(9-22(15)18)21-19(25)29-10-12-4-2-1-3-5-12/h1-5,7-8,13,15H,6,9-11H2,(H,21,25)/t13-,15-/m1/s1
InChIKeyZMSSLJYCGBYCQK-UKRRQHHQSA-N
MW398.38 g/mol
LogP1.89
Rot. Bonds4

About benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate

benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate (PubChem CID 152677017) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate
PubChem CID152677017
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Namebenzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate
SMILESO=C(N[C@@H]1C[C@@H]2COc3ncc([N+](=O)[O-])cc3C(=O)N2C1)OCc1ccccc1
InChIInChI=1S/C19H18N4O6/c24-18-16-7-14(23(26)27)8-20-17(16)28-11-15-6-13(9-22(15)18)21-19(25)29-10-12-4-2-1-3-5-12/h1-5,7-8,13,15H,6,9-11H2,(H,21,25)/t13-,15-/m1/s1
InChIKeyZMSSLJYCGBYCQK-UKRRQHHQSA-N
XLogP1.89
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate?
The IUPAC name of benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate (CID 152677017) is benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate.
What is the SMILES notation for benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate?
The canonical SMILES for benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate is O=C(N[C@@H]1C[C@@H]2COc3ncc([N+](=O)[O-])cc3C(=O)N2C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate?
The InChIKey is ZMSSLJYCGBYCQK-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H18N4O6/c24-18-16-7-14(23(26)27)8-20-17(16)28-11-15-6-13(9-22(15)18)21-19(25)29-10-12-4-2-1-3-5-12/h1-5,7-8,13,15H,6,9-11H2,(H,21,25)/t13-,15-/m1/s1.
What are the key properties of benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate?
benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate has a molecular weight of 398.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5R,7R)-13-nitro-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]carbamate is sourced from PubChem (CID 152677017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).