6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine

C35H40B2FNO5S — CID 90299673

IUPAC6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC1(C)OB(c2cc(F)c3c(c2)OC(c2ccc(CC4CC4)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)OC1(C)C
InChIInChI=1S/C35H40B2FNO5S/c1-32(2)33(3,4)42-36(41-32)22-11-13-26-21(16-22)17-27-30-25(38)18-23(37-43-34(5,6)35(7,8)44-37)19-28(30)40-31(39(26)27)29-14-12-24(45-29)15-20-9-10-20/h11-14,16-20,31H,9-10,15H2,1-8H3
InChIKeyAOHPKKPQSRSXJT-UHFFFAOYSA-N
MW627.40 g/mol
LogP7.00
Rot. Bonds5

About 6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine

6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90299673) has the molecular formula C35H40B2FNO5S and a molecular weight of 627.40 g/mol. Its IUPAC name is 6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90299673
Molecular FormulaC35H40B2FNO5S
Molecular Weight627.40 g/mol
Exact Mass627.28
IUPAC Name6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC1(C)OB(c2cc(F)c3c(c2)OC(c2ccc(CC4CC4)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)OC1(C)C
InChIInChI=1S/C35H40B2FNO5S/c1-32(2)33(3,4)42-36(41-32)22-11-13-26-21(16-22)17-27-30-25(38)18-23(37-43-34(5,6)35(7,8)44-37)19-28(30)40-31(39(26)27)29-14-12-24(45-29)15-20-9-10-20/h11-14,16-20,31H,9-10,15H2,1-8H3
InChIKeyAOHPKKPQSRSXJT-UHFFFAOYSA-N
XLogP7.00
TPSA51.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.40
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 90299673) is 6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine is CC1(C)OB(c2cc(F)c3c(c2)OC(c2ccc(CC4CC4)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)OC1(C)C.
What is the InChIKey of 6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is AOHPKKPQSRSXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40B2FNO5S/c1-32(2)33(3,4)42-36(41-32)22-11-13-26-21(16-22)17-27-30-25(38)18-23(37-43-34(5,6)35(7,8)44-37)19-28(30)40-31(39(26)27)29-14-12-24(45-29)15-20-9-10-20/h11-14,16-20,31H,9-10,15H2,1-8H3.
What are the key properties of 6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 627.40 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90299673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).