7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one

C22H22ClN3O3 — CID 58482448

About 7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one

7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one (PubChem CID 58482448) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one
• PubChem CID: 58482448
• Molecular Formula: C22H22ClN3O3
• Molecular Weight: 411.89 g/mol
• Exact Mass: 411.13
• IUPAC Name: 7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one
• SMILES: O=C(C[C@H]1NCC[C@@H]1O)Cn1cnc2cc(Cc3ccccc3)c(Cl)cc2c1=O
• InChI: InChI=1S/C22H22ClN3O3/c23-18-11-17-19(9-15(18)8-14-4-2-1-3-5-14)25-13-26(22(17)29)12-16(27)10-20-21(28)6-7-24-20/h1-5,9,11,13,20-21,24,28H,6-8,10,12H2/t20-,21+/m1/s1
• InChIKey: GZECMFCECFDHAU-RTWAWAEBSA-N
• XLogP: 2.32
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.89
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one?

The IUPAC name of 7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one (CID 58482448) is 7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one.

What is the SMILES notation for 7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one?

The canonical SMILES for 7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one is O=C(C[C@H]1NCC[C@@H]1O)Cn1cnc2cc(Cc3ccccc3)c(Cl)cc2c1=O.

What is the InChIKey of 7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one?

The InChIKey is GZECMFCECFDHAU-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-18-11-17-19(9-15(18)8-14-4-2-1-3-5-14)25-13-26(22(17)29)12-16(27)10-20-21(28)6-7-24-20/h1-5,9,11,13,20-21,24,28H,6-8,10,12H2/t20-,21+/m1/s1.

What are the key properties of 7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one?

7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one has a molecular weight of 411.89 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 58482448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).