(2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one

C25H23ClN2O4 — CID 118254078

IUPAC(2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)c2nc(-c3ccccc3)ccc2C(N)C[C@H]1C
InChIInChI=1S/C25H23ClN2O4/c1-13-11-16(27)15-9-10-17(14-7-5-4-6-8-14)28-23(15)25(13)24(29)20-18(30-2)12-19(31-3)21(26)22(20)32-25/h4-10,12-13,16H,11,27H2,1-3H3/t13-,16?,25+/m1/s1
InChIKeyQUAWYIIBIOBPCH-UAAYLUCJSA-N
MW450.92 g/mol
LogP4.93
Rot. Bonds3

About (2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one

(2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one (PubChem CID 118254078) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is (2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one.

Molecular Properties

Compound Name(2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
PubChem CID118254078
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name(2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)c2nc(-c3ccccc3)ccc2C(N)C[C@H]1C
InChIInChI=1S/C25H23ClN2O4/c1-13-11-16(27)15-9-10-17(14-7-5-4-6-8-14)28-23(15)25(13)24(29)20-18(30-2)12-19(31-3)21(26)22(20)32-25/h4-10,12-13,16H,11,27H2,1-3H3/t13-,16?,25+/m1/s1
InChIKeyQUAWYIIBIOBPCH-UAAYLUCJSA-N
XLogP4.93
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one with MolForge

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Related Compounds

(2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
CID 118254146
7-chloro-5'-hydroxy-4-methoxy-6,7'-dimethyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
CID 123489638
propan-2-yl (2S,7'S)-7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate
CID 73330768
propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate
CID 118254089
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 14565584
(2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione
CID 118254103
(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
CID 118254223
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 56950846
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[3-(1H-1,2,4-triazol-5-yl)anilino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 125429837
(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-phenylspiro[1-benzofuran-2,6'-4,4a,7,8-tetrahydro-3H-quinazoline]-2',3,5'-trione
CID 123431684
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429

Frequently Asked Questions

What is the IUPAC name of (2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one?
The IUPAC name of (2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one (CID 118254078) is (2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one.
What is the SMILES notation for (2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one?
The canonical SMILES for (2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)c2nc(-c3ccccc3)ccc2C(N)C[C@H]1C.
What is the InChIKey of (2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one?
The InChIKey is QUAWYIIBIOBPCH-UAAYLUCJSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-13-11-16(27)15-9-10-17(14-7-5-4-6-8-14)28-23(15)25(13)24(29)20-18(30-2)12-19(31-3)21(26)22(20)32-25/h4-10,12-13,16H,11,27H2,1-3H3/t13-,16?,25+/m1/s1.
What are the key properties of (2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one?
(2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one has a molecular weight of 450.92 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one is sourced from PubChem (CID 118254078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).