5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

C25H29FN4O5 — CID 140817658

IUPAC5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILES[2H]C(CCC(=O)O)(C(N)=O)N1Cc2c(NCc3cccc(CN4CCOCC4)c3F)cccc2C1=O
InChIInChI=1S/C25H29FN4O5/c26-23-16(3-1-4-17(23)14-29-9-11-35-12-10-29)13-28-20-6-2-5-18-19(20)15-30(25(18)34)21(24(27)33)7-8-22(31)32/h1-6,21,28H,7-15H2,(H2,27,33)(H,31,32)/i21D
InChIKeyDYWSJNMTCPZJHK-KRLANHAZSA-N
MW485.53 g/mol
LogP1.94
Rot. Bonds10

About 5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 140817658) has the molecular formula C25H29FN4O5 and a molecular weight of 485.53 g/mol. Its IUPAC name is 5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
PubChem CID140817658
Molecular FormulaC25H29FN4O5
Molecular Weight485.53 g/mol
Exact Mass485.22
IUPAC Name5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILES[2H]C(CCC(=O)O)(C(N)=O)N1Cc2c(NCc3cccc(CN4CCOCC4)c3F)cccc2C1=O
InChIInChI=1S/C25H29FN4O5/c26-23-16(3-1-4-17(23)14-29-9-11-35-12-10-29)13-28-20-6-2-5-18-19(20)15-30(25(18)34)21(24(27)33)7-8-22(31)32/h1-6,21,28H,7-15H2,(H2,27,33)(H,31,32)/i21D
InChIKeyDYWSJNMTCPZJHK-KRLANHAZSA-N
XLogP1.94
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-[(3-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145070242
2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145069989
(2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide
CID 130434102
N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide
CID 166797660
2-[7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389143
5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 151266430
3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide
CID 142374590
3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 145070666
4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid
CID 117477615
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389120
(5R)-3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,3,5-trideuterio-6-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153447272
(3R)-3-deuterio-3-[3-oxo-7-[[2,3,5-trideuterio-6-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153447353

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 140817658) is 5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is [2H]C(CCC(=O)O)(C(N)=O)N1Cc2c(NCc3cccc(CN4CCOCC4)c3F)cccc2C1=O.
What is the InChIKey of 5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is DYWSJNMTCPZJHK-KRLANHAZSA-N. The full InChI is InChI=1S/C25H29FN4O5/c26-23-16(3-1-4-17(23)14-29-9-11-35-12-10-29)13-28-20-6-2-5-18-19(20)15-30(25(18)34)21(24(27)33)7-8-22(31)32/h1-6,21,28H,7-15H2,(H2,27,33)(H,31,32)/i21D.
What are the key properties of 5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 485.53 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-deuterio-4-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 140817658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).