2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

C25H27F2N3O5 — CID 50992366

About 2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 50992366) has the molecular formula C25H27F2N3O5 and a molecular weight of 487.50 g/mol. Its IUPAC name is 2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
• PubChem CID: 50992366
• Molecular Formula: C25H27F2N3O5
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.19
• IUPAC Name: 2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
• SMILES: O=C(O)CC1CCC(OC(=O)N2CCc3cc(NC(=O)Nc4ccc(F)cc4F)ccc3C2)CC1
• InChI: InChI=1S/C25H27F2N3O5/c26-18-4-8-22(21(27)13-18)29-24(33)28-19-5-3-17-14-30(10-9-16(17)12-19)25(34)35-20-6-1-15(2-7-20)11-23(31)32/h3-5,8,12-13,15,20H,1-2,6-7,9-11,14H2,(H,31,32)(H2,28,29,33)
• InChIKey: KBLYMQGIWIEZEU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?

The IUPAC name of 2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 50992366) is 2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC(=O)N2CCc3cc(NC(=O)Nc4ccc(F)cc4F)ccc3C2)CC1.

What is the InChIKey of 2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?

The InChIKey is KBLYMQGIWIEZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O5/c26-18-4-8-22(21(27)13-18)29-24(33)28-19-5-3-17-14-30(10-9-16(17)12-19)25(34)35-20-6-1-15(2-7-20)11-23(31)32/h3-5,8,12-13,15,20H,1-2,6-7,9-11,14H2,(H,31,32)(H2,28,29,33).

What are the key properties of 2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?

2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid has a molecular weight of 487.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 50992366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).