1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C30H32FN3O3 — CID 167037459

IUPAC1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6c(F)c(O)ccc56)c3C)COC(C)(C)C4)C2)C1
InChIInChI=1S/C30H32FN3O3/c1-5-25(36)34-16-30(17-34)11-12-33(15-30)28-18(2)26(22-14-37-29(3,4)13-23(22)32-28)20-7-6-8-21-19(20)9-10-24(35)27(21)31/h5-10,35H,1,11-17H2,2-4H3
InChIKeyIVIRZCIDWRKPOF-UHFFFAOYSA-N
MW501.60 g/mol
LogP5.13
Rot. Bonds3

About 1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037459) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is 1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037459
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Name1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6c(F)c(O)ccc56)c3C)COC(C)(C)C4)C2)C1
InChIInChI=1S/C30H32FN3O3/c1-5-25(36)34-16-30(17-34)11-12-33(15-30)28-18(2)26(22-14-37-29(3,4)13-23(22)32-28)20-7-6-8-21-19(20)9-10-24(35)27(21)31/h5-10,35H,1,11-17H2,2-4H3
InChIKeyIVIRZCIDWRKPOF-UHFFFAOYSA-N
XLogP5.13
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

US20240059703, Example 13-71
CID 167037085
US20240059703, Example 14-53
CID 167037147
US20240059703, Example 14-65
CID 167037148
US20240059703, Example 14-68
CID 167037149
US20240059703, Example 14-50
CID 167037150
US20240059703, Example 13-70
CID 167037223
US20240059703, Example 2-22
CID 167037345
US20240059703, Example 13-72
CID 167037485
US20240059703, Example 13-73
CID 167037486
US20240059703, Example 14-76
CID 167037519
US20240059703, Example 18-18
CID 167037538
US20240059703, Example 2-26
CID 167037700

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037459) is 1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6c(F)c(O)ccc56)c3C)COC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is IVIRZCIDWRKPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-5-25(36)34-16-30(17-34)11-12-33(15-30)28-18(2)26(22-14-37-29(3,4)13-23(22)32-28)20-7-6-8-21-19(20)9-10-24(35)27(21)31/h5-10,35H,1,11-17H2,2-4H3.
What are the key properties of 1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 501.60 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(5-fluoro-6-hydroxynaphthalen-1-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).