1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

C31H29ClFN5O3 — CID 178141530

About 1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141530) has the molecular formula C31H29ClFN5O3 and a molecular weight of 574.06 g/mol. Its IUPAC name is 1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178141530
• Molecular Formula: C31H29ClFN5O3
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.19
• IUPAC Name: 1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• SMILES: C[C@H]1c2cc(-c3ncc(N4CCC(=O)NC4=O)n3C)ccc2CN1Cc1ccc(OCc2c(F)cccc2Cl)cc1
• InChI: InChI=1S/C31H29ClFN5O3/c1-19-24-14-21(30-34-15-29(36(30)2)38-13-12-28(39)35-31(38)40)8-9-22(24)17-37(19)16-20-6-10-23(11-7-20)41-18-25-26(32)4-3-5-27(25)33/h3-11,14-15,19H,12-13,16-18H2,1-2H3,(H,35,39,40)/t19-/m0/s1
• InChIKey: BHWJBRCJGNORCH-IBGZPJMESA-N
• XLogP: 5.98
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178141530) is 1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is C[C@H]1c2cc(-c3ncc(N4CCC(=O)NC4=O)n3C)ccc2CN1Cc1ccc(OCc2c(F)cccc2Cl)cc1.

What is the InChIKey of 1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The InChIKey is BHWJBRCJGNORCH-IBGZPJMESA-N. The full InChI is InChI=1S/C31H29ClFN5O3/c1-19-24-14-21(30-34-15-29(36(30)2)38-13-12-28(39)35-31(38)40)8-9-22(24)17-37(19)16-20-6-10-23(11-7-20)41-18-25-26(32)4-3-5-27(25)33/h3-11,14-15,19H,12-13,16-18H2,1-2H3,(H,35,39,40)/t19-/m0/s1.

What are the key properties of 1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 574.06 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178141530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).