17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one

C31H30N2O3 — CID 10345009

IUPAC17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc3c4c(n(CC)c3cc1C21OC(=O)c2ccccc21)CCC4
InChIInChI=1S/C31H30N2O3/c1-4-32(5-2)19-14-15-24-28(16-19)35-29-17-22-20-11-9-13-26(20)33(6-3)27(22)18-25(29)31(24)23-12-8-7-10-21(23)30(34)36-31/h7-8,10,12,14-18H,4-6,9,11,13H2,1-3H3
InChIKeyTVFZSDQEKIEVTK-UHFFFAOYSA-N
MW478.59 g/mol
LogP6.56
Rot. Bonds4

About 17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one

17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one (PubChem CID 10345009) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is 17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one.

Molecular Properties

Compound Name17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one
PubChem CID10345009
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc3c4c(n(CC)c3cc1C21OC(=O)c2ccccc21)CCC4
InChIInChI=1S/C31H30N2O3/c1-4-32(5-2)19-14-15-24-28(16-19)35-29-17-22-20-11-9-13-26(20)33(6-3)27(22)18-25(29)31(24)23-12-8-7-10-21(23)30(34)36-31/h7-8,10,12,14-18H,4-6,9,11,13H2,1-3H3
InChIKeyTVFZSDQEKIEVTK-UHFFFAOYSA-N
XLogP6.56
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139639419
10'-(diethylamino)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 90471691
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704929
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140525779
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
tert-butyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620196

Frequently Asked Questions

What is the IUPAC name of 17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one?
The IUPAC name of 17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one (CID 10345009) is 17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one.
What is the SMILES notation for 17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one?
The canonical SMILES for 17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc3c4c(n(CC)c3cc1C21OC(=O)c2ccccc21)CCC4.
What is the InChIKey of 17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one?
The InChIKey is TVFZSDQEKIEVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3/c1-4-32(5-2)19-14-15-24-28(16-19)35-29-17-22-20-11-9-13-26(20)33(6-3)27(22)18-25(29)31(24)23-12-8-7-10-21(23)30(34)36-31/h7-8,10,12,14-18H,4-6,9,11,13H2,1-3H3.
What are the key properties of 17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one?
17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one has a molecular weight of 478.59 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one is sourced from PubChem (CID 10345009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).