methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate

C30H35N5O4 — CID 175162920

About methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate

methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate (PubChem CID 175162920) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate
• PubChem CID: 175162920
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate
• SMILES: COC(=O)CC(c1ccc(C)c(CN2Cc3[nH]c(=O)ccc3OC(C)(C)C2)c1)c1ccc2c(nnn2C)c1C
• InChI: InChI=1S/C30H35N5O4/c1-18-7-8-20(23(14-28(37)38-6)22-9-10-25-29(19(22)2)32-33-34(25)5)13-21(18)15-35-16-24-26(11-12-27(36)31-24)39-30(3,4)17-35/h7-13,23H,14-17H2,1-6H3,(H,31,36)
• InChIKey: IRRACSKBGIHCRP-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate?

The IUPAC name of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate (CID 175162920) is methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate.

What is the SMILES notation for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate?

The canonical SMILES for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate is COC(=O)CC(c1ccc(C)c(CN2Cc3[nH]c(=O)ccc3OC(C)(C)C2)c1)c1ccc2c(nnn2C)c1C.

What is the InChIKey of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate?

The InChIKey is IRRACSKBGIHCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-18-7-8-20(23(14-28(37)38-6)22-9-10-25-29(19(22)2)32-33-34(25)5)13-21(18)15-35-16-24-26(11-12-27(36)31-24)39-30(3,4)17-35/h7-13,23H,14-17H2,1-6H3,(H,31,36).

What are the key properties of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate?

methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate has a molecular weight of 529.64 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 175162920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).