tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate

C25H25FN6O3 — CID 87432600

IUPACtert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc2c(cc(-c3cc(F)cc(C#N)c3)n2CC2CO2)c2c1ncn2C
InChIInChI=1S/C25H25FN6O3/c1-25(2,3)35-24(33)31(5)23-20-21(30(4)13-28-20)18-9-19(15-6-14(10-27)7-16(26)8-15)32(22(18)29-23)11-17-12-34-17/h6-9,13,17H,11-12H2,1-5H3
InChIKeyWMNHKWPRUIZSJP-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate

tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate (PubChem CID 87432600) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate
PubChem CID87432600
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Nametert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc2c(cc(-c3cc(F)cc(C#N)c3)n2CC2CO2)c2c1ncn2C
InChIInChI=1S/C25H25FN6O3/c1-25(2,3)35-24(33)31(5)23-20-21(30(4)13-28-20)18-9-19(15-6-14(10-27)7-16(26)8-15)32(22(18)29-23)11-17-12-34-17/h6-9,13,17H,11-12H2,1-5H3
InChIKeyWMNHKWPRUIZSJP-UHFFFAOYSA-N
XLogP4.37
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate (CID 87432600) is tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1nc2c(cc(-c3cc(F)cc(C#N)c3)n2CC2CO2)c2c1ncn2C.
What is the InChIKey of tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate?
The InChIKey is WMNHKWPRUIZSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-25(2,3)35-24(33)31(5)23-20-21(30(4)13-28-20)18-9-19(15-6-14(10-27)7-16(26)8-15)32(22(18)29-23)11-17-12-34-17/h6-9,13,17H,11-12H2,1-5H3.
What are the key properties of tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate?
tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate has a molecular weight of 476.51 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate is sourced from PubChem (CID 87432600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).