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

C35H35ClN2O3 — CID 129386376

IUPAC(3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1ccc(NCc3ccccc3Cl)cc1[C@@]21OC(=O)c2ccccc21
InChIInChI=1S/C35H35ClN2O3/c1-3-5-19-38(20-6-4-2)26-16-17-29-33(22-26)40-32-18-15-25(37-23-24-11-7-10-14-31(24)36)21-30(32)35(29)28-13-9-8-12-27(28)34(39)41-35/h7-18,21-22,37H,3-6,19-20,23H2,1-2H3/t35-/m0/s1
InChIKeyBIRAFEASEQPZAG-DHUJRADRSA-N
MW567.13 g/mol
LogP8.93
Rot. Bonds10

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

(3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 129386376) has the molecular formula C35H35ClN2O3 and a molecular weight of 567.13 g/mol. Its IUPAC name is (3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name(3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID129386376
Molecular FormulaC35H35ClN2O3
Molecular Weight567.13 g/mol
Exact Mass566.23
IUPAC Name(3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1ccc(NCc3ccccc3Cl)cc1[C@@]21OC(=O)c2ccccc21
InChIInChI=1S/C35H35ClN2O3/c1-3-5-19-38(20-6-4-2)26-16-17-29-33(22-26)40-32-18-15-25(37-23-24-11-7-10-14-31(24)36)21-30(32)35(29)28-13-9-8-12-27(28)34(39)41-35/h7-18,21-22,37H,3-6,19-20,23H2,1-2H3/t35-/m0/s1
InChIKeyBIRAFEASEQPZAG-DHUJRADRSA-N
XLogP8.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.13
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 129386375
3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647869
6'-(dibutylamino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139781460
2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14323737
2'-(2-chloroanilino)-6'-(propylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139908252
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
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
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
2'-chloro-6'-[methyl(propyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14177672

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of (3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 129386376) is (3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for (3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for (3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCN(CCCC)c1ccc2c(c1)Oc1ccc(NCc3ccccc3Cl)cc1[C@@]21OC(=O)c2ccccc21.
What is the InChIKey of (3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is BIRAFEASEQPZAG-DHUJRADRSA-N. The full InChI is InChI=1S/C35H35ClN2O3/c1-3-5-19-38(20-6-4-2)26-16-17-29-33(22-26)40-32-18-15-25(37-23-24-11-7-10-14-31(24)36)21-30(32)35(29)28-13-9-8-12-27(28)34(39)41-35/h7-18,21-22,37H,3-6,19-20,23H2,1-2H3/t35-/m0/s1.
What are the key properties of (3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
(3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 567.13 g/mol, XLogP of 8.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 129386376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).