tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate

C22H25FN6O3 — CID 118262471

IUPACtert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCF)c1ccc(Nc2ccc3c4c([nH]c3n2)CCNC4=O)nc1
InChIInChI=1S/C22H25FN6O3/c1-22(2,3)32-21(31)29(11-9-23)13-4-6-16(25-12-13)27-17-7-5-14-18-15(26-19(14)28-17)8-10-24-20(18)30/h4-7,12H,8-11H2,1-3H3,(H,24,30)(H2,25,26,27,28)
InChIKeyLYDWQLXPBDVQIC-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate

tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate (PubChem CID 118262471) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate
PubChem CID118262471
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Nametert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCF)c1ccc(Nc2ccc3c4c([nH]c3n2)CCNC4=O)nc1
InChIInChI=1S/C22H25FN6O3/c1-22(2,3)32-21(31)29(11-9-23)13-4-6-16(25-12-13)27-17-7-5-14-18-15(26-19(14)28-17)8-10-24-20(18)30/h4-7,12H,8-11H2,1-3H3,(H,24,30)(H2,25,26,27,28)
InChIKeyLYDWQLXPBDVQIC-UHFFFAOYSA-N
XLogP3.70
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate (CID 118262471) is tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate is CC(C)(C)OC(=O)N(CCF)c1ccc(Nc2ccc3c4c([nH]c3n2)CCNC4=O)nc1.
What is the InChIKey of tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate?
The InChIKey is LYDWQLXPBDVQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-22(2,3)32-21(31)29(11-9-23)13-4-6-16(25-12-13)27-17-7-5-14-18-15(26-19(14)28-17)8-10-24-20(18)30/h4-7,12H,8-11H2,1-3H3,(H,24,30)(H2,25,26,27,28).
What are the key properties of tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate?
tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate has a molecular weight of 440.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoroethyl)-N-[6-[(3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-3-pyridinyl]carbamate is sourced from PubChem (CID 118262471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).