(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C25H24N2O3 — CID 7360871

IUPAC(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(NC)cc1[C@@]21OC(=O)c2ccccc21
InChIInChI=1S/C25H24N2O3/c1-4-27(5-2)17-11-12-20-23(15-17)29-22-13-10-16(26-3)14-21(22)25(20)19-9-7-6-8-18(19)24(28)30-25/h6-15,26H,4-5H2,1-3H3/t25-/m0/s1
InChIKeyYDRFEYUCIQSKNK-VWLOTQADSA-N
MW400.48 g/mol
LogP5.14
Rot. Bonds4

About (3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 7360871) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID7360871
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(NC)cc1[C@@]21OC(=O)c2ccccc21
InChIInChI=1S/C25H24N2O3/c1-4-27(5-2)17-11-12-20-23(15-17)29-22-13-10-16(26-3)14-21(22)25(20)19-9-7-6-8-18(19)24(28)30-25/h6-15,26H,4-5H2,1-3H3/t25-/m0/s1
InChIKeyYDRFEYUCIQSKNK-VWLOTQADSA-N
XLogP5.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 40737025
6'-(diethylamino)-2'-(2-ethoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647861
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate
CID 15176948
6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704929
N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide
CID 54220539
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140525779
6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139620223
6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704973

Frequently Asked Questions

What is the IUPAC name of (3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of (3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 7360871) is (3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for (3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for (3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1ccc(NC)cc1[C@@]21OC(=O)c2ccccc21.
What is the InChIKey of (3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is YDRFEYUCIQSKNK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-4-27(5-2)17-11-12-20-23(15-17)29-22-13-10-16(26-3)14-21(22)25(20)19-9-7-6-8-18(19)24(28)30-25/h6-15,26H,4-5H2,1-3H3/t25-/m0/s1.
What are the key properties of (3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 400.48 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 7360871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).