17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one

C33H35F2N7O2 — CID 164773043

About 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one

17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one (PubChem CID 164773043) has the molecular formula C33H35F2N7O2 and a molecular weight of 599.69 g/mol. Its IUPAC name is 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one.

Molecular Properties

• Compound Name: 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
• PubChem CID: 164773043
• Molecular Formula: C33H35F2N7O2
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.28
• IUPAC Name: 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2CNCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1
• InChI: InChI=1S/C33H35F2N7O2/c1-5-26(43)40-14-15-41(20(4)18-40)31-23-16-25(35)29-27-22(8-6-10-24(27)34)17-36-12-7-9-21-11-13-37-28(19(2)3)30(21)42(32(23)38-29)33(44)39-31/h5-6,8,10-11,13,16,19-20,36H,1,7,9,12,14-15,17-18H2,2-4H3/t20-/m0/s1
• InChIKey: CGFPPBLGXAISOS-FQEVSTJZSA-N
• XLogP: 4.50
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?

The IUPAC name of 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one (CID 164773043) is 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one.

What is the SMILES notation for 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?

The canonical SMILES for 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2CNCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1.

What is the InChIKey of 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?

The InChIKey is CGFPPBLGXAISOS-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H35F2N7O2/c1-5-26(43)40-14-15-41(20(4)18-40)31-23-16-25(35)29-27-22(8-6-10-24(27)34)17-36-12-7-9-21-11-13-37-28(19(2)3)30(21)42(32(23)38-29)33(44)39-31/h5-6,8,10-11,13,16,19-20,36H,1,7,9,12,14-15,17-18H2,2-4H3/t20-/m0/s1.

What are the key properties of 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?

17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one has a molecular weight of 599.69 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one is sourced from PubChem (CID 164773043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).