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

C27H30FN5O2 — CID 167037293

IUPAC1-[7-[3-fluoro-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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(-c5c(C)ccc6cn[nH]c56)c3F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C27H30FN5O2/c1-5-20(34)33-14-27(15-33)8-9-32(13-27)25-23(28)22(18-12-35-26(3,4)10-19(18)30-25)21-16(2)6-7-17-11-29-31-24(17)21/h5-7,11H,1,8-10,12-15H2,2-4H3,(H,29,31)
InChIKeyKTWDSMLRBHKCDZ-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.15
Rot. Bonds3

About 1-[7-[3-fluoro-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037293) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[7-[3-fluoro-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037293
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name1-[7-[3-fluoro-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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(-c5c(C)ccc6cn[nH]c56)c3F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C27H30FN5O2/c1-5-20(34)33-14-27(15-33)8-9-32(13-27)25-23(28)22(18-12-35-26(3,4)10-19(18)30-25)21-16(2)6-7-17-11-29-31-24(17)21/h5-7,11H,1,8-10,12-15H2,2-4H3,(H,29,31)
InChIKeyKTWDSMLRBHKCDZ-UHFFFAOYSA-N
XLogP4.15
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[7-[3-fluoro-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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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Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-fluoro-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037293) is 1-[7-[3-fluoro-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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(-c5c(C)ccc6cn[nH]c56)c3F)COC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[3-fluoro-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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 KTWDSMLRBHKCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-5-20(34)33-14-27(15-33)8-9-32(13-27)25-23(28)22(18-12-35-26(3,4)10-19(18)30-25)21-16(2)6-7-17-11-29-31-24(17)21/h5-7,11H,1,8-10,12-15H2,2-4H3,(H,29,31).
What are the key properties of 1-[7-[3-fluoro-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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 475.57 g/mol, XLogP of 4.15, 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-7,7-dimethyl-4-(6-methyl-1H-indazol-7-yl)-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 167037293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).