17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one

C33H32F2N10O2 — CID 164773320

About 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one

17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one (PubChem CID 164773320) has the molecular formula C33H32F2N10O2 and a molecular weight of 638.68 g/mol. Its IUPAC name is 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one.

Molecular Properties

• Compound Name: 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one
• PubChem CID: 164773320
• Molecular Formula: C33H32F2N10O2
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.27
• IUPAC Name: 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2cc(ccc2F)NCc2cn(nn2)Cc2cnc(C(C)C)c-3c2)[C@@H](C)C1
• InChI: InChI=1S/C33H32F2N10O2/c1-5-28(46)42-8-9-44(19(4)15-42)31-24-12-26(35)30-23-11-21(6-7-25(23)34)36-14-22-17-43(41-40-22)16-20-10-27(29(18(2)3)37-13-20)45(32(24)38-30)33(47)39-31/h5-7,10-13,17-19,36H,1,8-9,14-16H2,2-4H3/t19-/m0/s1
• InChIKey: MVLLMOBYPGWICD-IBGZPJMESA-N
• XLogP: 4.03
• TPSA: 126.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one?

The IUPAC name of 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one (CID 164773320) is 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-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-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one?

The canonical SMILES for 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2cc(ccc2F)NCc2cn(nn2)Cc2cnc(C(C)C)c-3c2)[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-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one?

The InChIKey is MVLLMOBYPGWICD-IBGZPJMESA-N. The full InChI is InChI=1S/C33H32F2N10O2/c1-5-28(46)42-8-9-44(19(4)15-42)31-24-12-26(35)30-23-11-21(6-7-25(23)34)36-14-22-17-43(41-40-22)16-20-10-27(29(18(2)3)37-13-20)45(32(24)38-30)33(47)39-31/h5-7,10-13,17-19,36H,1,8-9,14-16H2,2-4H3/t19-/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-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one?

17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one has a molecular weight of 638.68 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 11 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-1,4,8,9,10,13,24,27-octazahexacyclo[17.6.2.12,6.18,11.114,18.022,26]triaconta-2,4,6(30),9,11(29),14(28),15,17,19,21,23,26-dodecaen-25-one is sourced from PubChem (CID 164773320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).