6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide

C27H28FN5O6 — CID 46200443

IUPAC6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(C(=O)NCCNC(C)C)c(F)cc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H28FN5O6/c1-14(2)29-6-7-30-23(34)19-8-16-9-22(39-21(16)11-20(19)28)27(25(36)31-26(37)32-27)13-33-12-15-4-5-17(38-3)10-18(15)24(33)35/h4-5,8-11,14,29H,6-7,12-13H2,1-3H3,(H,30,34)(H2,31,32,36,37)/t27-/m0/s1
InChIKeyRLWJFIYOWKDGNQ-MHZLTWQESA-N
MW537.55 g/mol
LogP2.00
Rot. Bonds9

About 6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide

6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide (PubChem CID 46200443) has the molecular formula C27H28FN5O6 and a molecular weight of 537.55 g/mol. Its IUPAC name is 6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide
PubChem CID46200443
Molecular FormulaC27H28FN5O6
Molecular Weight537.55 g/mol
Exact Mass537.20
IUPAC Name6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(C(=O)NCCNC(C)C)c(F)cc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H28FN5O6/c1-14(2)29-6-7-30-23(34)19-8-16-9-22(39-21(16)11-20(19)28)27(25(36)31-26(37)32-27)13-33-12-15-4-5-17(38-3)10-18(15)24(33)35/h4-5,8-11,14,29H,6-7,12-13H2,1-3H3,(H,30,34)(H2,31,32,36,37)/t27-/m0/s1
InChIKeyRLWJFIYOWKDGNQ-MHZLTWQESA-N
XLogP2.00
TPSA142.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide?
The IUPAC name of 6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide (CID 46200443) is 6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide.
What is the SMILES notation for 6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide?
The canonical SMILES for 6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(C(=O)NCCNC(C)C)c(F)cc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of 6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide?
The InChIKey is RLWJFIYOWKDGNQ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28FN5O6/c1-14(2)29-6-7-30-23(34)19-8-16-9-22(39-21(16)11-20(19)28)27(25(36)31-26(37)32-27)13-33-12-15-4-5-17(38-3)10-18(15)24(33)35/h4-5,8-11,14,29H,6-7,12-13H2,1-3H3,(H,30,34)(H2,31,32,36,37)/t27-/m0/s1.
What are the key properties of 6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide?
6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide has a molecular weight of 537.55 g/mol, XLogP of 2.00, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46200443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).