6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one

C26H29F3N4O4 — CID 167022945

About 6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one

6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one (PubChem CID 167022945) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is 6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one.

Molecular Properties

• Compound Name: 6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one
• PubChem CID: 167022945
• Molecular Formula: C26H29F3N4O4
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.21
• IUPAC Name: 6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one
• SMILES: COc1cc([C@@]2(OC)CCN(C(C)=O)C2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(=O)n(C)c12
• InChI: InChI=1S/C26H29F3N4O4/c1-14(17-7-6-8-18(21(17)27)23(28)29)30-24-19-11-16(26(37-5)9-10-33(13-26)15(2)34)12-20(36-4)22(19)32(3)25(35)31-24/h6-8,11-12,14,23H,9-10,13H2,1-5H3,(H,30,31,35)/t14-,26-/m1/s1
• InChIKey: XKATZYLFKAOHAB-IYJVBRSBSA-N
• XLogP: 4.29
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one?

The IUPAC name of 6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one (CID 167022945) is 6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one.

What is the SMILES notation for 6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one?

The canonical SMILES for 6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one is COc1cc([C@@]2(OC)CCN(C(C)=O)C2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(=O)n(C)c12.

What is the InChIKey of 6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one?

The InChIKey is XKATZYLFKAOHAB-IYJVBRSBSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-14(17-7-6-8-18(21(17)27)23(28)29)30-24-19-11-16(26(37-5)9-10-33(13-26)15(2)34)12-20(36-4)22(19)32(3)25(35)31-24/h6-8,11-12,14,23H,9-10,13H2,1-5H3,(H,30,31,35)/t14-,26-/m1/s1.

What are the key properties of 6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one?

6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one has a molecular weight of 518.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one is sourced from PubChem (CID 167022945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).