19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one

C30H28N4O6 — CID 155498241

About 19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one

19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one (PubChem CID 155498241) has the molecular formula C30H28N4O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is 19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one.

Molecular Properties

• Compound Name: 19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one
• PubChem CID: 155498241
• Molecular Formula: C30H28N4O6
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.20
• IUPAC Name: 19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one
• SMILES: COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCOc4ccc(CO)cc4C3)cc(c1)-n1ccnc1-2
• InChI: InChI=1S/C30H28N4O6/c1-38-26-5-3-21-14-27(26)40-18-28(36)32-15-20-11-22(13-24(12-20)34-7-6-31-29(21)34)30(37)33-8-9-39-25-4-2-19(17-35)10-23(25)16-33/h2-7,10-14,35H,8-9,15-18H2,1H3,(H,32,36)
• InChIKey: VHCCGQRDZUHJRP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one?

The IUPAC name of 19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one (CID 155498241) is 19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one.

What is the SMILES notation for 19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one?

The canonical SMILES for 19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one is COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCOc4ccc(CO)cc4C3)cc(c1)-n1ccnc1-2.

What is the InChIKey of 19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one?

The InChIKey is VHCCGQRDZUHJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O6/c1-38-26-5-3-21-14-27(26)40-18-28(36)32-15-20-11-22(13-24(12-20)34-7-6-31-29(21)34)30(37)33-8-9-39-25-4-2-19(17-35)10-23(25)16-33/h2-7,10-14,35H,8-9,15-18H2,1H3,(H,32,36).

What are the key properties of 19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one?

19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one has a molecular weight of 540.58 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one is sourced from PubChem (CID 155498241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).