23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one

C35H34F2N8O2 — CID 164773253

About 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one (PubChem CID 164773253) has the molecular formula C35H34F2N8O2 and a molecular weight of 636.71 g/mol. Its IUPAC name is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one.

Molecular Properties

• Compound Name: 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one
• PubChem CID: 164773253
• Molecular Formula: C35H34F2N8O2
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.28
• IUPAC Name: 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2-c2cnn(c2)CCc2ccnc(C(C)C)c2-3)C[C@H]1C
• InChI: InChI=1S/C35H34F2N8O2/c1-6-28(46)43-16-21(5)44(17-20(43)4)33-25-14-27(37)31-29-24(8-7-9-26(29)36)23-15-39-42(18-23)13-11-22-10-12-38-30(19(2)3)32(22)45(34(25)40-31)35(47)41-33/h6-10,12,14-15,18-21H,1,11,13,16-17H2,2-5H3/t20-,21+/m1/s1
• InChIKey: SCNDFBHDHOGLCV-RTWAWAEBSA-N
• XLogP: 5.28
• TPSA: 102.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	5.28
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 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one?

The IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one (CID 164773253) is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one.

What is the SMILES notation for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one?

The canonical SMILES for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2-c2cnn(c2)CCc2ccnc(C(C)C)c2-3)C[C@H]1C.

What is the InChIKey of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one?

The InChIKey is SCNDFBHDHOGLCV-RTWAWAEBSA-N. The full InChI is InChI=1S/C35H34F2N8O2/c1-6-28(46)43-16-21(5)44(17-20(43)4)33-25-14-27(37)31-29-24(8-7-9-26(29)36)23-15-39-42(18-23)13-11-22-10-12-38-30(19(2)3)32(22)45(34(25)40-31)35(47)41-33/h6-10,12,14-15,18-21H,1,11,13,16-17H2,2-5H3/t20-,21+/m1/s1.

What are the key properties of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one?

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one has a molecular weight of 636.71 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one is sourced from PubChem (CID 164773253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).