(6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione

C33H43FN6O5 — CID 131925301

About (6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione

(6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione (PubChem CID 131925301) has the molecular formula C33H43FN6O5 and a molecular weight of 622.74 g/mol. Its IUPAC name is (6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione.

Molecular Properties

• Compound Name: (6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
• PubChem CID: 131925301
• Molecular Formula: C33H43FN6O5
• Molecular Weight: 622.74 g/mol
• Exact Mass: 622.33
• IUPAC Name: (6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
• SMILES: COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(Cc1cn[nH]c1-c1ccc(F)cc1)CCCNC(=O)CC2
• InChI: InChI=1S/C33H43FN6O5/c1-23-33(43)39(2)16-4-5-17-40(21-26-20-36-38-32(26)25-9-11-27(34)12-10-25)18-6-15-35-30(41)14-8-24-7-13-28(44-3)29(19-24)45-22-31(42)37-23/h7,9-13,19-20,23H,4-6,8,14-18,21-22H2,1-3H3,(H,35,41)(H,36,38)(H,37,42)/t23-/m0/s1
• InChIKey: YOIOTABCOARKLV-QHCPKHFHSA-N
• XLogP: 3.30
• TPSA: 128.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.74
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione?

The IUPAC name of (6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione (CID 131925301) is (6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione.

What is the SMILES notation for (6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione?

The canonical SMILES for (6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione is COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(Cc1cn[nH]c1-c1ccc(F)cc1)CCCNC(=O)CC2.

What is the InChIKey of (6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione?

The InChIKey is YOIOTABCOARKLV-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H43FN6O5/c1-23-33(43)39(2)16-4-5-17-40(21-26-20-36-38-32(26)25-9-11-27(34)12-10-25)18-6-15-35-30(41)14-8-24-7-13-28(44-3)29(19-24)45-22-31(42)37-23/h7,9-13,19-20,23H,4-6,8,14-18,21-22H2,1-3H3,(H,35,41)(H,36,38)(H,37,42)/t23-/m0/s1.

What are the key properties of (6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione?

(6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione has a molecular weight of 622.74 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione is sourced from PubChem (CID 131925301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).