(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

C24H21ClN2O6 — CID 123431684

IUPAC(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(=O)C2C(=NC(=O)N[C@@H]2c2ccccc2)C[C@H]1C
InChIInChI=1S/C24H21ClN2O6/c1-11-9-13-16(19(27-23(30)26-13)12-7-5-4-6-8-12)21(28)24(11)22(29)17-14(31-2)10-15(32-3)18(25)20(17)33-24/h4-8,10-11,16,19H,9H2,1-3H3,(H,27,30)/t11-,16?,19-,24+/m1/s1
InChIKeyLCIKANIHANGNGJ-FEAPOWFXSA-N
MW468.89 g/mol
LogP3.80
Rot. Bonds3

About (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

(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 (PubChem CID 123431684) has the molecular formula C24H21ClN2O6 and a molecular weight of 468.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123431684
Molecular FormulaC24H21ClN2O6
Molecular Weight468.89 g/mol
Exact Mass468.11
IUPAC Name(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(=O)C2C(=NC(=O)N[C@@H]2c2ccccc2)C[C@H]1C
InChIInChI=1S/C24H21ClN2O6/c1-11-9-13-16(19(27-23(30)26-13)12-7-5-4-6-8-12)21(28)24(11)22(29)17-14(31-2)10-15(32-3)18(25)20(17)33-24/h4-8,10-11,16,19H,9H2,1-3H3,(H,27,30)/t11-,16?,19-,24+/m1/s1
InChIKeyLCIKANIHANGNGJ-FEAPOWFXSA-N
XLogP3.80
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(=O)C2C(=NC(=O)N[C@@H]2c2ccccc2)C[C@H]1C.
What is the InChIKey of (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?
The InChIKey is LCIKANIHANGNGJ-FEAPOWFXSA-N. The full InChI is InChI=1S/C24H21ClN2O6/c1-11-9-13-16(19(27-23(30)26-13)12-7-5-4-6-8-12)21(28)24(11)22(29)17-14(31-2)10-15(32-3)18(25)20(17)33-24/h4-8,10-11,16,19H,9H2,1-3H3,(H,27,30)/t11-,16?,19-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.89 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123431684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).