1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C27H31F2N3O2 — CID 167037700

IUPAC1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc(F)c5F)c3C)CCC(C)(C)C4)C2)C1
InChIInChI=1S/C27H31F2N3O2/c1-5-22(34)32-14-27(15-32)8-9-31(13-27)25-16(2)23(19-10-17(33)11-20(28)24(19)29)18-6-7-26(3,4)12-21(18)30-25/h5,10-11,33H,1,6-9,12-15H2,2-4H3
InChIKeyHGRKFWCRYXVVHI-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.78
Rot. Bonds3

About 1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037700) has the molecular formula C27H31F2N3O2 and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037700
Molecular FormulaC27H31F2N3O2
Molecular Weight467.56 g/mol
Exact Mass467.24
IUPAC Name1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc(F)c5F)c3C)CCC(C)(C)C4)C2)C1
InChIInChI=1S/C27H31F2N3O2/c1-5-22(34)32-14-27(15-32)8-9-31(13-27)25-16(2)23(19-10-17(33)11-20(28)24(19)29)18-6-7-26(3,4)12-21(18)30-25/h5,10-11,33H,1,6-9,12-15H2,2-4H3
InChIKeyHGRKFWCRYXVVHI-UHFFFAOYSA-N
XLogP4.78
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-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-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037700) is 1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc(F)c5F)c3C)CCC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is HGRKFWCRYXVVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O2/c1-5-22(34)32-14-27(15-32)8-9-31(13-27)25-16(2)23(19-10-17(33)11-20(28)24(19)29)18-6-7-26(3,4)12-21(18)30-25/h5,10-11,33H,1,6-9,12-15H2,2-4H3.
What are the key properties of 1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 467.56 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(2,3-difluoro-5-hydroxyphenyl)-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).