6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate

C23H25BrN4O4 — CID 160986543

IUPAC6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(Br)cnc2N1
InChIInChI=1S/C15H18N2O3.C8H7BrN2O/c1-15(2,3)20-13(19)7-4-10-8-11-5-6-12(18)17-14(11)16-9-10;9-6-3-5-1-2-7(12)11-8(5)10-4-6/h4,7-9H,5-6H2,1-3H3,(H,16,17,18);3-4H,1-2H2,(H,10,11,12)/b7-4+;
InChIKeyTUBAMXDPNOPZRY-KQGICBIGSA-N
MW501.38 g/mol
LogP4.05
Rot. Bonds2

About 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate

6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate (PubChem CID 160986543) has the molecular formula C23H25BrN4O4 and a molecular weight of 501.38 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate.

Molecular Properties

Compound Name6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate
PubChem CID160986543
Molecular FormulaC23H25BrN4O4
Molecular Weight501.38 g/mol
Exact Mass500.11
IUPAC Name6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(Br)cnc2N1
InChIInChI=1S/C15H18N2O3.C8H7BrN2O/c1-15(2,3)20-13(19)7-4-10-8-11-5-6-12(18)17-14(11)16-9-10;9-6-3-5-1-2-7(12)11-8(5)10-4-6/h4,7-9H,5-6H2,1-3H3,(H,16,17,18);3-4H,1-2H2,(H,10,11,12)/b7-4+;
InChIKeyTUBAMXDPNOPZRY-KQGICBIGSA-N
XLogP4.05
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate?
The IUPAC name of 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate (CID 160986543) is 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate.
What is the SMILES notation for 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate?
The canonical SMILES for 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(Br)cnc2N1.
What is the InChIKey of 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate?
The InChIKey is TUBAMXDPNOPZRY-KQGICBIGSA-N. The full InChI is InChI=1S/C15H18N2O3.C8H7BrN2O/c1-15(2,3)20-13(19)7-4-10-8-11-5-6-12(18)17-14(11)16-9-10;9-6-3-5-1-2-7(12)11-8(5)10-4-6/h4,7-9H,5-6H2,1-3H3,(H,16,17,18);3-4H,1-2H2,(H,10,11,12)/b7-4+;.
What are the key properties of 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate?
6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate has a molecular weight of 501.38 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 160986543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).