1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C31H33F3N4O3 — CID 167037538

IUPAC1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6cc(O)ccc56)c3C)CCN(CC(O)C(F)(F)F)C4)C2)C1
InChIInChI=1S/C31H33F3N4O3/c1-3-27(41)38-17-30(18-38)10-12-37(16-30)29-19(2)28(23-6-4-5-20-13-21(39)7-8-22(20)23)24-9-11-36(14-25(24)35-29)15-26(40)31(32,33)34/h3-8,13,26,39-40H,1,9-12,14-18H2,2H3
InChIKeyZVIVCXPBDDIRCK-UHFFFAOYSA-N
MW566.62 g/mol
LogP4.42
Rot. Bonds5

About 1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037538) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is 1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037538
Molecular FormulaC31H33F3N4O3
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC Name1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6cc(O)ccc56)c3C)CCN(CC(O)C(F)(F)F)C4)C2)C1
InChIInChI=1S/C31H33F3N4O3/c1-3-27(41)38-17-30(18-38)10-12-37(16-30)29-19(2)28(23-6-4-5-20-13-21(39)7-8-22(20)23)24-9-11-36(14-25(24)35-29)15-26(40)31(32,33)34/h3-8,13,26,39-40H,1,9-12,14-18H2,2H3
InChIKeyZVIVCXPBDDIRCK-UHFFFAOYSA-N
XLogP4.42
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 54.42
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 1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037538) is 1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6cc(O)ccc56)c3C)CCN(CC(O)C(F)(F)F)C4)C2)C1.
What is the InChIKey of 1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is ZVIVCXPBDDIRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c1-3-27(41)38-17-30(18-38)10-12-37(16-30)29-19(2)28(23-6-4-5-20-13-21(39)7-8-22(20)23)24-9-11-36(14-25(24)35-29)15-26(40)31(32,33)34/h3-8,13,26,39-40H,1,9-12,14-18H2,2H3.
What are the key properties of 1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 566.62 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(6-hydroxynaphthalen-1-yl)-3-methyl-7-(3,3,3-trifluoro-2-hydroxypropyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).