tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate

C20H26FN3O4 — CID 138670466

IUPACtert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cc2c(cn1)C(=O)N(C1CC1)CC2
InChIInChI=1S/C20H26FN3O4/c1-20(2,3)28-19(26)23-10-13(9-21)12-27-17-8-14-6-7-24(15-4-5-15)18(25)16(14)11-22-17/h8-9,11,15H,4-7,10,12H2,1-3H3,(H,23,26)/b13-9+
InChIKeyKHNKLTMDQJIIMB-UKTHLTGXSA-N
MW391.44 g/mol
LogP3.00
Rot. Bonds6

About tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 138670466) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID138670466
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Nametert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cc2c(cn1)C(=O)N(C1CC1)CC2
InChIInChI=1S/C20H26FN3O4/c1-20(2,3)28-19(26)23-10-13(9-21)12-27-17-8-14-6-7-24(15-4-5-15)18(25)16(14)11-22-17/h8-9,11,15H,4-7,10,12H2,1-3H3,(H,23,26)/b13-9+
InChIKeyKHNKLTMDQJIIMB-UKTHLTGXSA-N
XLogP3.00
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate (CID 138670466) is tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1cc2c(cn1)C(=O)N(C1CC1)CC2.
What is the InChIKey of tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is KHNKLTMDQJIIMB-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-20(2,3)28-19(26)23-10-13(9-21)12-27-17-8-14-6-7-24(15-4-5-15)18(25)16(14)11-22-17/h8-9,11,15H,4-7,10,12H2,1-3H3,(H,23,26)/b13-9+.
What are the key properties of tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 391.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[(7-cyclopropyl-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 138670466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).