[16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate

C40H44F2N6O7 — CID 171403071

About [16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate

[16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate (PubChem CID 171403071) has the molecular formula C40H44F2N6O7 and a molecular weight of 758.82 g/mol. Its IUPAC name is [16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate
• PubChem CID: 171403071
• Molecular Formula: C40H44F2N6O7
• Molecular Weight: 758.82 g/mol
• Exact Mass: 758.32
• IUPAC Name: [16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCC(OC(=O)C(C)C)C(OC(=O)C(C)C)c2ccnc(C(C)C)c2-3)[C@@H](C)C1
• InChI: InChI=1S/C40H44F2N6O7/c1-9-30(49)46-15-16-47(23(8)18-46)36-25-17-27(42)33-31-26(41)11-10-12-28(31)53-19-29(54-38(50)21(4)5)35(55-39(51)22(6)7)24-13-14-43-32(20(2)3)34(24)48(37(25)44-33)40(52)45-36/h9-14,17,20-23,29,35H,1,15-16,18-19H2,2-8H3/t23-,29?,35?/m0/s1
• InChIKey: MDETZVHRJMGWQW-PDOHNNSCSA-N
• XLogP: 5.67
• TPSA: 146.05 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.82
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate?

The IUPAC name of [16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate (CID 171403071) is [16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate.

What is the SMILES notation for [16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate?

The canonical SMILES for [16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCC(OC(=O)C(C)C)C(OC(=O)C(C)C)c2ccnc(C(C)C)c2-3)[C@@H](C)C1.

What is the InChIKey of [16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate?

The InChIKey is MDETZVHRJMGWQW-PDOHNNSCSA-N. The full InChI is InChI=1S/C40H44F2N6O7/c1-9-30(49)46-15-16-47(23(8)18-46)36-25-17-27(42)33-31-26(41)11-10-12-28(31)53-19-29(54-38(50)21(4)5)35(55-39(51)22(6)7)24-13-14-43-32(20(2)3)34(24)48(37(25)44-33)40(52)45-36/h9-14,17,20-23,29,35H,1,15-16,18-19H2,2-8H3/t23-,29?,35?/m0/s1.

What are the key properties of [16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate?

[16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate has a molecular weight of 758.82 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [16,19-difluoro-8-(2-methylpropanoyloxy)-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-9-yl] 2-methylpropanoate is sourced from PubChem (CID 171403071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).