tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate

C24H27FN6O5 — CID 140798608

IUPACtert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN2c3cc(OCc4ccc(F)c(C#N)c4)nc(=O)n3CC2C1
InChIInChI=1S/C24H27FN6O5/c1-24(2,3)36-23(34)27-11-21(32)29-6-7-30-17(12-29)13-31-20(30)9-19(28-22(31)33)35-14-15-4-5-18(25)16(8-15)10-26/h4-5,8-9,17H,6-7,11-14H2,1-3H3,(H,27,34)
InChIKeyIKFIAYVNROWVLW-UHFFFAOYSA-N
MW498.52 g/mol
LogP1.39
Rot. Bonds5

About tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate (PubChem CID 140798608) has the molecular formula C24H27FN6O5 and a molecular weight of 498.52 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate
PubChem CID140798608
Molecular FormulaC24H27FN6O5
Molecular Weight498.52 g/mol
Exact Mass498.20
IUPAC Nametert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN2c3cc(OCc4ccc(F)c(C#N)c4)nc(=O)n3CC2C1
InChIInChI=1S/C24H27FN6O5/c1-24(2,3)36-23(34)27-11-21(32)29-6-7-30-17(12-29)13-31-20(30)9-19(28-22(31)33)35-14-15-4-5-18(25)16(8-15)10-26/h4-5,8-9,17H,6-7,11-14H2,1-3H3,(H,27,34)
InChIKeyIKFIAYVNROWVLW-UHFFFAOYSA-N
XLogP1.39
TPSA129.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 130227020
5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile
CID 130233334
tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate
CID 130226972
5-[(6,11-dioxo-11λ4-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 130233339
2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
CID 130232693
4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130227450
4-[(3,4-difluorophenyl)methoxy]-11-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130251408
tert-butyl 7-[[3-cyano-4-(3,4-difluorophenoxy)phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 90233851
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951
4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232661
tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate
CID 114017992
4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
CID 130226992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate (CID 140798608) is tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN2c3cc(OCc4ccc(F)c(C#N)c4)nc(=O)n3CC2C1.
What is the InChIKey of tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate?
The InChIKey is IKFIAYVNROWVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O5/c1-24(2,3)36-23(34)27-11-21(32)29-6-7-30-17(12-29)13-31-20(30)9-19(28-22(31)33)35-14-15-4-5-18(25)16(8-15)10-26/h4-5,8-9,17H,6-7,11-14H2,1-3H3,(H,27,34).
What are the key properties of tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate has a molecular weight of 498.52 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 140798608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).