(3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

C32H32FN7O6 — CID 164690588

About (3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

(3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (PubChem CID 164690588) has the molecular formula C32H32FN7O6 and a molecular weight of 629.65 g/mol. Its IUPAC name is (3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
• PubChem CID: 164690588
• Molecular Formula: C32H32FN7O6
• Molecular Weight: 629.65 g/mol
• Exact Mass: 629.24
• IUPAC Name: (3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CCCn3nnc(-c4ccc(F)cc4)n3)C[C@@H]1NC2=O
• InChI: InChI=1S/C32H32FN7O6/c1-44-26-13-8-22-15-27(26)45-19-29(41)34-16-20-4-11-24(12-5-20)46-28-18-39(17-25(28)35-32(22)43)30(42)3-2-14-40-37-31(36-38-40)21-6-9-23(33)10-7-21/h4-13,15,25,28H,2-3,14,16-19H2,1H3,(H,34,41)(H,35,43)/t25-,28-/m0/s1
• InChIKey: NCTRUWZZKHWPFK-LSYYVWMOSA-N
• XLogP: 2.37
• TPSA: 149.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.65
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (CID 164690588) is (3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CCCn3nnc(-c4ccc(F)cc4)n3)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The InChIKey is NCTRUWZZKHWPFK-LSYYVWMOSA-N. The full InChI is InChI=1S/C32H32FN7O6/c1-44-26-13-8-22-15-27(26)45-19-29(41)34-16-20-4-11-24(12-5-20)46-28-18-39(17-25(28)35-32(22)43)30(42)3-2-14-40-37-31(36-38-40)21-6-9-23(33)10-7-21/h4-13,15,25,28H,2-3,14,16-19H2,1H3,(H,34,41)(H,35,43)/t25-,28-/m0/s1.

What are the key properties of (3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

(3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione has a molecular weight of 629.65 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is sourced from PubChem (CID 164690588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).