(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

C27H29FN6O5 — CID 46199504

IUPAC(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C(C)C)CC5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H29FN6O5/c1-15(2)32-8-10-33(11-9-32)21-7-6-18-17(29-21)12-20(39-18)27(25(36)30-26(37)31-27)14-34-13-16-4-5-19(38-3)23(28)22(16)24(34)35/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,30,31,36,37)/t27-/m0/s1
InChIKeyLZANPVBSDXIYQL-MHZLTWQESA-N
MW536.56 g/mol
LogP2.20
Rot. Bonds6

About (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 46199504) has the molecular formula C27H29FN6O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
PubChem CID46199504
Molecular FormulaC27H29FN6O5
Molecular Weight536.56 g/mol
Exact Mass536.22
IUPAC Name(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C(C)C)CC5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H29FN6O5/c1-15(2)32-8-10-33(11-9-32)21-7-6-18-17(29-21)12-20(39-18)27(25(36)30-26(37)31-27)14-34-13-16-4-5-19(38-3)23(28)22(16)24(34)35/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,30,31,36,37)/t27-/m0/s1
InChIKeyLZANPVBSDXIYQL-MHZLTWQESA-N
XLogP2.20
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 46199504) is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C(C)C)CC5)ccc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The InChIKey is LZANPVBSDXIYQL-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29FN6O5/c1-15(2)32-8-10-33(11-9-32)21-7-6-18-17(29-21)12-20(39-18)27(25(36)30-26(37)31-27)14-34-13-16-4-5-19(38-3)23(28)22(16)24(34)35/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,30,31,36,37)/t27-/m0/s1.
What are the key properties of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 536.56 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-propan-2-ylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).