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

C30H23ClF2N4O5 — CID 176770494

IUPAC7-[(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
SMILESCn1ncc2c(c1=O)Oc1c(cc(C(N)=O)c(-c3c(Cl)c(F)cc4c3C[C@](c3ccccc3)([C@@H]3CCCN3)O4)c1F)O2
InChIInChI=1S/C30H23ClF2N4O5/c1-37-29(39)27-20(13-36-37)40-19-10-15(28(34)38)23(25(33)26(19)41-27)22-16-12-30(21-8-5-9-35-21,14-6-3-2-4-7-14)42-18(16)11-17(32)24(22)31/h2-4,6-7,10-11,13,21,35H,5,8-9,12H2,1H3,(H2,34,38)/t21-,30-/m0/s1
InChIKeyFTZOLUMGUKNZLQ-JRPXNJEYSA-N
MW592.99 g/mol
LogP4.96
Rot. Bonds4

About 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

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 (PubChem CID 176770494) has the molecular formula C30H23ClF2N4O5 and a molecular weight of 592.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID176770494
Molecular FormulaC30H23ClF2N4O5
Molecular Weight592.99 g/mol
Exact Mass592.13
IUPAC Name7-[(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
SMILESCn1ncc2c(c1=O)Oc1c(cc(C(N)=O)c(-c3c(Cl)c(F)cc4c3C[C@](c3ccccc3)([C@@H]3CCCN3)O4)c1F)O2
InChIInChI=1S/C30H23ClF2N4O5/c1-37-29(39)27-20(13-36-37)40-19-10-15(28(34)38)23(25(33)26(19)41-27)22-16-12-30(21-8-5-9-35-21,14-6-3-2-4-7-14)42-18(16)11-17(32)24(22)31/h2-4,6-7,10-11,13,21,35H,5,8-9,12H2,1H3,(H2,34,38)/t21-,30-/m0/s1
InChIKeyFTZOLUMGUKNZLQ-JRPXNJEYSA-N
XLogP4.96
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.99
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc2c(c1=O)Oc1c(cc(C(N)=O)c(-c3c(Cl)c(F)cc4c3C[C@](c3ccccc3)([C@@H]3CCCN3)O4)c1F)O2.
What is the InChIKey of 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?
The InChIKey is FTZOLUMGUKNZLQ-JRPXNJEYSA-N. The full InChI is InChI=1S/C30H23ClF2N4O5/c1-37-29(39)27-20(13-36-37)40-19-10-15(28(34)38)23(25(33)26(19)41-27)22-16-12-30(21-8-5-9-35-21,14-6-3-2-4-7-14)42-18(16)11-17(32)24(22)31/h2-4,6-7,10-11,13,21,35H,5,8-9,12H2,1H3,(H2,34,38)/t21-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 592.99 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176770494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).