(3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione

C33H34ClN3O8 — CID 137344413

About (3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione

(3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione (PubChem CID 137344413) has the molecular formula C33H34ClN3O8 and a molecular weight of 636.10 g/mol. Its IUPAC name is (3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione.

Molecular Properties

• Compound Name: (3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
• PubChem CID: 137344413
• Molecular Formula: C33H34ClN3O8
• Molecular Weight: 636.10 g/mol
• Exact Mass: 635.20
• IUPAC Name: (3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
• SMILES: COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)Cc3cc4c(cc3Cl)OCCO4)C[C@@H]1NC(=O)CC2
• InChI: InChI=1S/C33H34ClN3O8/c1-41-27-12-20-4-8-26(27)44-19-32(39)35-16-21-2-6-23(7-3-21)45-30-18-37(17-25(30)36-31(38)9-5-20)33(40)14-22-13-28-29(15-24(22)34)43-11-10-42-28/h2-4,6-8,12-13,15,25,30H,5,9-11,14,16-19H2,1H3,(H,35,39)(H,36,38)/t25-,30-/m0/s1
• InChIKey: CEVAGCIKYRXHGU-QCDSWUKFSA-N
• XLogP: 3.08
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.10
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The IUPAC name of (3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione (CID 137344413) is (3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione.

What is the SMILES notation for (3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The canonical SMILES for (3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione is COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)Cc3cc4c(cc3Cl)OCCO4)C[C@@H]1NC(=O)CC2.

What is the InChIKey of (3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The InChIKey is CEVAGCIKYRXHGU-QCDSWUKFSA-N. The full InChI is InChI=1S/C33H34ClN3O8/c1-41-27-12-20-4-8-26(27)44-19-32(39)35-16-21-2-6-23(7-3-21)45-30-18-37(17-25(30)36-31(38)9-5-20)33(40)14-22-13-28-29(15-24(22)34)43-11-10-42-28/h2-4,6-8,12-13,15,25,30H,5,9-11,14,16-19H2,1H3,(H,35,39)(H,36,38)/t25-,30-/m0/s1.

What are the key properties of (3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

(3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione has a molecular weight of 636.10 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 (3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione is sourced from PubChem (CID 137344413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).