N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide

C33H37BFNO6 — CID 164899435

IUPACN-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)C(F)c4ccc5c(c4)COC54CCOC4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C33H37BFNO6/c1-31(2)22-14-26(31)32(3)27(15-22)41-34(42-32)28(13-20-16-39-25-7-5-4-6-23(20)25)36-30(37)29(35)19-8-9-24-21(12-19)17-40-33(24)10-11-38-18-33/h4-9,12,16,22,26-29H,10-11,13-15,17-18H2,1-3H3,(H,36,37)/t22-,26-,27+,28-,29?,32-,33?/m0/s1
InChIKeyVVKZEKOYDBXATL-ITOWRETNSA-N
MW573.47 g/mol
LogP5.58
Rot. Bonds6

About N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide

N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide (PubChem CID 164899435) has the molecular formula C33H37BFNO6 and a molecular weight of 573.47 g/mol. Its IUPAC name is N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide.

Molecular Properties

Compound NameN-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide
PubChem CID164899435
Molecular FormulaC33H37BFNO6
Molecular Weight573.47 g/mol
Exact Mass573.27
IUPAC NameN-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)C(F)c4ccc5c(c4)COC54CCOC4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C33H37BFNO6/c1-31(2)22-14-26(31)32(3)27(15-22)41-34(42-32)28(13-20-16-39-25-7-5-4-6-23(20)25)36-30(37)29(35)19-8-9-24-21(12-19)17-40-33(24)10-11-38-18-33/h4-9,12,16,22,26-29H,10-11,13-15,17-18H2,1-3H3,(H,36,37)/t22-,26-,27+,28-,29?,32-,33?/m0/s1
InChIKeyVVKZEKOYDBXATL-ITOWRETNSA-N
XLogP5.58
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide?
The IUPAC name of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide (CID 164899435) is N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide.
What is the SMILES notation for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide?
The canonical SMILES for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)C(F)c4ccc5c(c4)COC54CCOC4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide?
The InChIKey is VVKZEKOYDBXATL-ITOWRETNSA-N. The full InChI is InChI=1S/C33H37BFNO6/c1-31(2)22-14-26(31)32(3)27(15-22)41-34(42-32)28(13-20-16-39-25-7-5-4-6-23(20)25)36-30(37)29(35)19-8-9-24-21(12-19)17-40-33(24)10-11-38-18-33/h4-9,12,16,22,26-29H,10-11,13-15,17-18H2,1-3H3,(H,36,37)/t22-,26-,27+,28-,29?,32-,33?/m0/s1.
What are the key properties of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide?
N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide has a molecular weight of 573.47 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-fluoro-2-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylacetamide is sourced from PubChem (CID 164899435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).