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

C31H32ClN3O5 — CID 146242467

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

6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 146242467) has the molecular formula C31H32ClN3O5 and a molecular weight of 562.07 g/mol. Its IUPAC name is 6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
• PubChem CID: 146242467
• Molecular Formula: C31H32ClN3O5
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.20
• IUPAC Name: 6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
• SMILES: C=CC(=O)N1CC(CN2C(=O)C(CN3CC[C@@H](OC)C3)Oc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
• InChI: InChI=1S/C31H32ClN3O5/c1-3-30(37)34-14-19(15-34)16-35-27-13-26(32)25(24-11-21(36)10-20-6-4-5-7-23(20)24)12-28(27)40-29(31(35)38)18-33-9-8-22(17-33)39-2/h3-7,10-13,19,22,29,36H,1,8-9,14-18H2,2H3/t22-,29?/m1/s1
• InChIKey: JOHCDLBXYGKFHI-DMDVIOLWSA-N
• XLogP: 4.32
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one (CID 146242467) is 6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one is C=CC(=O)N1CC(CN2C(=O)C(CN3CC[C@@H](OC)C3)Oc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1.

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

The InChIKey is JOHCDLBXYGKFHI-DMDVIOLWSA-N. The full InChI is InChI=1S/C31H32ClN3O5/c1-3-30(37)34-14-19(15-34)16-35-27-13-26(32)25(24-11-21(36)10-20-6-4-5-7-23(20)24)12-28(27)40-29(31(35)38)18-33-9-8-22(17-33)39-2/h3-7,10-13,19,22,29,36H,1,8-9,14-18H2,2H3/t22-,29?/m1/s1.

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

6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 562.07 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 146242467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).