3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one

C29H24F3N7OSi — CID 177267620

IUPAC3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one
SMILESC[Si]1(C)c2cc(N3CCC3)ccc2C2(C(=[N+]=[N-])C(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c32)c2ccc(N3CCC3)cc21
InChIInChI=1S/C29H24F3N7OSi/c1-41(2)19-13-15(38-9-3-10-38)5-7-17(19)29(18-8-6-16(14-20(18)41)39-11-4-12-39)22-21(27(40)28(29)35-33)23(30)25(32)26(24(22)31)36-37-34/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyHZJSXIAFBCHYIP-UHFFFAOYSA-N
MW571.64 g/mol
LogP4.80
Rot. Bonds3

About 3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one

3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one (PubChem CID 177267620) has the molecular formula C29H24F3N7OSi and a molecular weight of 571.64 g/mol. Its IUPAC name is 3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one.

Molecular Properties

Compound Name3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one
PubChem CID177267620
Molecular FormulaC29H24F3N7OSi
Molecular Weight571.64 g/mol
Exact Mass571.18
IUPAC Name3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one
SMILESC[Si]1(C)c2cc(N3CCC3)ccc2C2(C(=[N+]=[N-])C(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c32)c2ccc(N3CCC3)cc21
InChIInChI=1S/C29H24F3N7OSi/c1-41(2)19-13-15(38-9-3-10-38)5-7-17(19)29(18-8-6-16(14-20(18)41)39-11-4-12-39)22-21(27(40)28(29)35-33)23(30)25(32)26(24(22)31)36-37-34/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyHZJSXIAFBCHYIP-UHFFFAOYSA-N
XLogP4.80
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one
CID 167427739
4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate
CID 177267656
3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one
CID 168514747
CID 162460993
CID 162460993
2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate
CID 177267670
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid
CID 169009456
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-isocyanobenzoic acid
CID 157493029
2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid
CID 177267659
6-pyrrolidin-1-yl-1H-indole-2,3-dione
CID 39871032
CID 162460984
CID 162460984
2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid
CID 162450264

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one?
The IUPAC name of 3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one (CID 177267620) is 3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one.
What is the SMILES notation for 3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one?
The canonical SMILES for 3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one is C[Si]1(C)c2cc(N3CCC3)ccc2C2(C(=[N+]=[N-])C(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c32)c2ccc(N3CCC3)cc21.
What is the InChIKey of 3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one?
The InChIKey is HZJSXIAFBCHYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7OSi/c1-41(2)19-13-15(38-9-3-10-38)5-7-17(19)29(18-8-6-16(14-20(18)41)39-11-4-12-39)22-21(27(40)28(29)35-33)23(30)25(32)26(24(22)31)36-37-34/h5-8,13-14H,3-4,9-12H2,1-2H3.
What are the key properties of 3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one?
3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one has a molecular weight of 571.64 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(azetidin-1-yl)-5'-azido-2'-diazo-4',6',7'-trifluoro-5,5-dimethylspiro[benzo[b][1]benzosiline-10,3'-indene]-1'-one is sourced from PubChem (CID 177267620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).