3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C29H25ClN4O6 — CID 171610982

About 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 171610982) has the molecular formula C29H25ClN4O6 and a molecular weight of 560.99 g/mol. Its IUPAC name is 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 171610982
• Molecular Formula: C29H25ClN4O6
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.15
• IUPAC Name: 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc([C@@H](C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3ccc4c(c3)OCCN4C)c(C)c(=O)c2c1
• InChI: InChI=1S/C29H25ClN4O6/c1-14-11-18(16(3)38-21-7-8-23(30)31-24(21)28-32-29(36)40-33-28)27-19(12-14)25(35)15(2)26(39-27)17-5-6-20-22(13-17)37-10-9-34(20)4/h5-8,11-13,16H,9-10H2,1-4H3,(H,32,33,36)/t16-/m1/s1
• InChIKey: PLTRMQOCONTWES-MRXNPFEDSA-N
• XLogP: 5.44
• TPSA: 123.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 171610982) is 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3ccc4c(c3)OCCN4C)c(C)c(=O)c2c1.

What is the InChIKey of 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is PLTRMQOCONTWES-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H25ClN4O6/c1-14-11-18(16(3)38-21-7-8-23(30)31-24(21)28-32-29(36)40-33-28)27-19(12-14)25(35)15(2)26(39-27)17-5-6-20-22(13-17)37-10-9-34(20)4/h5-8,11-13,16H,9-10H2,1-4H3,(H,32,33,36)/t16-/m1/s1.

What are the key properties of 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 560.99 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 171610982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).