12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione

C38H42F2N8O3 — CID 164773229

About 12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione

12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione (PubChem CID 164773229) has the molecular formula C38H42F2N8O3 and a molecular weight of 696.80 g/mol. Its IUPAC name is 12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione.

Molecular Properties

• Compound Name: 12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione
• PubChem CID: 164773229
• Molecular Formula: C38H42F2N8O3
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.33
• IUPAC Name: 12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N(CC2CC2)CCC(=O)N(C)c2ccnc(C(C)C)c2-3)C[C@H]1C
• InChI: InChI=1S/C38H42F2N8O3/c1-7-30(49)46-18-23(5)47(19-22(46)4)36-25-17-27(40)34-32-26(39)9-8-10-28(32)45(20-24-11-12-24)16-14-31(50)44(6)29-13-15-41-33(21(2)3)35(29)48(37(25)42-34)38(51)43-36/h7-10,13,15,17,21-24H,1,11-12,14,16,18-20H2,2-6H3/t22-,23+/m1/s1
• InChIKey: SYYUEGLMCGZOTC-PKTZIBPZSA-N
• XLogP: 5.44
• TPSA: 107.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.80
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione?

The IUPAC name of 12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione (CID 164773229) is 12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione.

What is the SMILES notation for 12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione?

The canonical SMILES for 12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N(CC2CC2)CCC(=O)N(C)c2ccnc(C(C)C)c2-3)C[C@H]1C.

What is the InChIKey of 12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione?

The InChIKey is SYYUEGLMCGZOTC-PKTZIBPZSA-N. The full InChI is InChI=1S/C38H42F2N8O3/c1-7-30(49)46-18-23(5)47(19-22(46)4)36-25-17-27(40)34-32-26(39)9-8-10-28(32)45(20-24-11-12-24)16-14-31(50)44(6)29-13-15-41-33(21(2)3)35(29)48(37(25)42-34)38(51)43-36/h7-10,13,15,17,21-24H,1,11-12,14,16,18-20H2,2-6H3/t22-,23+/m1/s1.

What are the key properties of 12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione?

12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione has a molecular weight of 696.80 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(cyclopropylmethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,4,8,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-9,25-dione is sourced from PubChem (CID 164773229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).