6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide

C29H25ClF2N2O5 — CID 176770424

IUPAC6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide
SMILESNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)OCC1(COC1)O2
InChIInChI=1S/C29H25ClF2N2O5/c30-24-18(31)10-19-17(11-29(39-19,21-7-4-8-34-21)15-5-2-1-3-6-15)22(24)23-16(27(33)35)9-20-26(25(23)32)37-14-28(38-20)12-36-13-28/h1-3,5-6,9-10,21,34H,4,7-8,11-14H2,(H2,33,35)/t21-,29-/m0/s1
InChIKeyVFTGIBZNHGGBEI-LGGPFLRQSA-N
MW554.98 g/mol
LogP4.51
Rot. Bonds4

About 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide

6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide (PubChem CID 176770424) has the molecular formula C29H25ClF2N2O5 and a molecular weight of 554.98 g/mol. Its IUPAC name is 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide.

Molecular Properties

Compound Name6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide
PubChem CID176770424
Molecular FormulaC29H25ClF2N2O5
Molecular Weight554.98 g/mol
Exact Mass554.14
IUPAC Name6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide
SMILESNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)OCC1(COC1)O2
InChIInChI=1S/C29H25ClF2N2O5/c30-24-18(31)10-19-17(11-29(39-19,21-7-4-8-34-21)15-5-2-1-3-6-15)22(24)23-16(27(33)35)9-20-26(25(23)32)37-14-28(38-20)12-36-13-28/h1-3,5-6,9-10,21,34H,4,7-8,11-14H2,(H2,33,35)/t21-,29-/m0/s1
InChIKeyVFTGIBZNHGGBEI-LGGPFLRQSA-N
XLogP4.51
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.98
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluorospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-6-carboxamide
CID 176770412
8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-9-fluoro-[1,4]benzodioxino[2,3-c]pyridazine-7-carboxamide
CID 176770484
8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide
CID 176770248
(1R,2R)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-2,7-difluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide
CID 170188910
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770494
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-10-hydroxy-10H-chromeno[2,3-b]pyrazine-8-carboxamide
CID 176770378
(1S,2S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188909
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide
CID 176770530
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-1-oxo-2-(3,3,3-trifluoropropyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770548
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770318
4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one
CID 159744960
6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-hydroxy-N,3-dimethyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188752

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide?
The IUPAC name of 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide (CID 176770424) is 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide.
What is the SMILES notation for 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide?
The canonical SMILES for 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide is NC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)OCC1(COC1)O2.
What is the InChIKey of 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide?
The InChIKey is VFTGIBZNHGGBEI-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H25ClF2N2O5/c30-24-18(31)10-19-17(11-29(39-19,21-7-4-8-34-21)15-5-2-1-3-6-15)22(24)23-16(27(33)35)9-20-26(25(23)32)37-14-28(38-20)12-36-13-28/h1-3,5-6,9-10,21,34H,4,7-8,11-14H2,(H2,33,35)/t21-,29-/m0/s1.
What are the key properties of 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide?
6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide has a molecular weight of 554.98 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide is sourced from PubChem (CID 176770424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).