tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate

C23H25FN6O2 — CID 123370686

IUPACtert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate
SMILESCn1c2ccncc2c2ccc(Nc3cccc(N(CCF)C(=O)OC(C)(C)C)n3)nc21
InChIInChI=1S/C23H25FN6O2/c1-23(2,3)32-22(31)30(13-11-24)20-7-5-6-18(27-20)26-19-9-8-15-16-14-25-12-10-17(16)29(4)21(15)28-19/h5-10,12,14H,11,13H2,1-4H3,(H,26,27,28)
InChIKeyVJJWSOKYVSBVOH-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.97
Rot. Bonds5

About tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate

tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate (PubChem CID 123370686) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate
PubChem CID123370686
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Nametert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate
SMILESCn1c2ccncc2c2ccc(Nc3cccc(N(CCF)C(=O)OC(C)(C)C)n3)nc21
InChIInChI=1S/C23H25FN6O2/c1-23(2,3)32-22(31)30(13-11-24)20-7-5-6-18(27-20)26-19-9-8-15-16-14-25-12-10-17(16)29(4)21(15)28-19/h5-10,12,14H,11,13H2,1-4H3,(H,26,27,28)
InChIKeyVJJWSOKYVSBVOH-UHFFFAOYSA-N
XLogP4.97
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate (CID 123370686) is tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate is Cn1c2ccncc2c2ccc(Nc3cccc(N(CCF)C(=O)OC(C)(C)C)n3)nc21.
What is the InChIKey of tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate?
The InChIKey is VJJWSOKYVSBVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-23(2,3)32-22(31)30(13-11-24)20-7-5-6-18(27-20)26-19-9-8-15-16-14-25-12-10-17(16)29(4)21(15)28-19/h5-10,12,14H,11,13H2,1-4H3,(H,26,27,28).
What are the key properties of tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate?
tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate has a molecular weight of 436.49 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 123370686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).