tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C28H33F2N7O2 — CID 142392816

IUPACtert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILES[H]/N=C(\C(=C)C)c1cc(C(/N=C/N)=C(F)/C=N/c2ccc3c(n2)CCN(C(=O)OC(C)(C)C)C3)cc(F)c1NC
InChIInChI=1S/C28H33F2N7O2/c1-16(2)24(32)19-11-18(12-20(29)26(19)33-6)25(35-15-31)21(30)13-34-23-8-7-17-14-37(10-9-22(17)36-23)27(38)39-28(3,4)5/h7-8,11-13,15,32-33H,1,9-10,14H2,2-6H3,(H2,31,35)/b25-21+,32-24+,34-13+
InChIKeyGMWVBYIHROYZKK-KBVCGSBPSA-N
MW537.62 g/mol
LogP5.53
Rot. Bonds7

About tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 142392816) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID142392816
Molecular FormulaC28H33F2N7O2
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Nametert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILES[H]/N=C(\C(=C)C)c1cc(C(/N=C/N)=C(F)/C=N/c2ccc3c(n2)CCN(C(=O)OC(C)(C)C)C3)cc(F)c1NC
InChIInChI=1S/C28H33F2N7O2/c1-16(2)24(32)19-11-18(12-20(29)26(19)33-6)25(35-15-31)21(30)13-34-23-8-7-17-14-37(10-9-22(17)36-23)27(38)39-28(3,4)5/h7-8,11-13,15,32-33H,1,9-10,14H2,2-6H3,(H2,31,35)/b25-21+,32-24+,34-13+
InChIKeyGMWVBYIHROYZKK-KBVCGSBPSA-N
XLogP5.53
TPSA129.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 142392816) is tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is [H]/N=C(\C(=C)C)c1cc(C(/N=C/N)=C(F)/C=N/c2ccc3c(n2)CCN(C(=O)OC(C)(C)C)C3)cc(F)c1NC.
What is the InChIKey of tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is GMWVBYIHROYZKK-KBVCGSBPSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-16(2)24(32)19-11-18(12-20(29)26(19)33-6)25(35-15-31)21(30)13-34-23-8-7-17-14-37(10-9-22(17)36-23)27(38)39-28(3,4)5/h7-8,11-13,15,32-33H,1,9-10,14H2,2-6H3,(H2,31,35)/b25-21+,32-24+,34-13+.
What are the key properties of tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 142392816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).