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

C29H30FN3O3 — CID 167037148

IUPAC1-[7-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-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(-c5cccc6cc(O)ccc56)c3F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C29H30FN3O3/c1-4-24(35)33-16-29(17-33)10-11-32(15-29)27-26(30)25(22-14-36-28(2,3)13-23(22)31-27)21-7-5-6-18-12-19(34)8-9-20(18)21/h4-9,12,34H,1,10-11,13-17H2,2-3H3
InChIKeyVNPIMURWVRJPPW-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.82
Rot. Bonds3

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

1-[7-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037148) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[7-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-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-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037148
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name1-[7-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-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(-c5cccc6cc(O)ccc56)c3F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C29H30FN3O3/c1-4-24(35)33-16-29(17-33)10-11-32(15-29)27-26(30)25(22-14-36-28(2,3)13-23(22)31-27)21-7-5-6-18-12-19(34)8-9-20(18)21/h4-9,12,34H,1,10-11,13-17H2,2-3H3
InChIKeyVNPIMURWVRJPPW-UHFFFAOYSA-N
XLogP4.82
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-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-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037148) is 1-[7-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-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-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-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-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-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(-c5cccc6cc(O)ccc56)c3F)COC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-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 VNPIMURWVRJPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-4-24(35)33-16-29(17-33)10-11-32(15-29)27-26(30)25(22-14-36-28(2,3)13-23(22)31-27)21-7-5-6-18-12-19(34)8-9-20(18)21/h4-9,12,34H,1,10-11,13-17H2,2-3H3.
What are the key properties of 1-[7-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-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 487.58 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-fluoro-4-(6-hydroxynaphthalen-1-yl)-7,7-dimethyl-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 167037148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).