tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate

C17H23FN4O2 — CID 163685297

IUPACtert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C2C=CN=C(N)C2N)cc1F
InChIInChI=1S/C17H23FN4O2/c1-17(2,3)24-16(23)22-9-11-5-4-10(8-13(11)18)12-6-7-21-15(20)14(12)19/h4-8,12,14H,9,19H2,1-3H3,(H2,20,21)(H,22,23)
InChIKeyJOIVZRJCLOOZJS-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate

tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate (PubChem CID 163685297) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate
PubChem CID163685297
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Nametert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C2C=CN=C(N)C2N)cc1F
InChIInChI=1S/C17H23FN4O2/c1-17(2,3)24-16(23)22-9-11-5-4-10(8-13(11)18)12-6-7-21-15(20)14(12)19/h4-8,12,14H,9,19H2,1-3H3,(H2,20,21)(H,22,23)
InChIKeyJOIVZRJCLOOZJS-UHFFFAOYSA-N
XLogP2.15
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate (CID 163685297) is tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C2C=CN=C(N)C2N)cc1F.
What is the InChIKey of tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate?
The InChIKey is JOIVZRJCLOOZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-17(2,3)24-16(23)22-9-11-5-4-10(8-13(11)18)12-6-7-21-15(20)14(12)19/h4-8,12,14H,9,19H2,1-3H3,(H2,20,21)(H,22,23).
What are the key properties of tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate?
tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate has a molecular weight of 334.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 163685297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).