(2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one

C32H34ClN3O4 — CID 163521790

About (2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one

(2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 163521790) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is (2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: (2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
• PubChem CID: 163521790
• Molecular Formula: C32H34ClN3O4
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.22
• IUPAC Name: (2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
• SMILES: C=CC(=O)N1CC(CN2C(=O)[C@H](CCN3CCCCC3)Oc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
• InChI: InChI=1S/C32H34ClN3O4/c1-2-31(38)35-18-21(19-35)20-36-28-17-27(33)26(25-15-23(37)14-22-8-4-5-9-24(22)25)16-30(28)40-29(32(36)39)10-13-34-11-6-3-7-12-34/h2,4-5,8-9,14-17,21,29,37H,1,3,6-7,10-13,18-20H2/t29-/m0/s1
• InChIKey: LVJGUOCBTWRFSN-LJAQVGFWSA-N
• XLogP: 5.48
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one?

The IUPAC name of (2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one (CID 163521790) is (2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one.

What is the SMILES notation for (2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one?

The canonical SMILES for (2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one is C=CC(=O)N1CC(CN2C(=O)[C@H](CCN3CCCCC3)Oc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1.

What is the InChIKey of (2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one?

The InChIKey is LVJGUOCBTWRFSN-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34ClN3O4/c1-2-31(38)35-18-21(19-35)20-36-28-17-27(33)26(25-15-23(37)14-22-8-4-5-9-24(22)25)16-30(28)40-29(32(36)39)10-13-34-11-6-3-7-12-34/h2,4-5,8-9,14-17,21,29,37H,1,3,6-7,10-13,18-20H2/t29-/m0/s1.

What are the key properties of (2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one?

(2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 560.09 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 163521790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).