18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one

C29H48FN9O2 — CID 165027351

About 18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one

18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one (PubChem CID 165027351) has the molecular formula C29H48FN9O2 and a molecular weight of 573.76 g/mol. Its IUPAC name is 18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one.

Molecular Properties

• Compound Name: 18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one
• PubChem CID: 165027351
• Molecular Formula: C29H48FN9O2
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.39
• IUPAC Name: 18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one
• SMILES: C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)N2C=C(CCCC4CCNC(C(C)C)C43)NN2)C[C@H]1C
• InChI: InChI=1S/C29H48FN9O2/c1-6-23(40)36-13-18(5)37(14-17(36)4)26-21-12-22(30)28-32-27(21)39(29(41)33-26)25-19(10-11-31-24(25)16(2)3)8-7-9-20-15-38(28)35-34-20/h6,15-19,21-22,24-28,31-32,34-35H,1,7-14H2,2-5H3,(H,33,41)/t17-,18+,19?,21?,22?,24?,25?,26?,27?,28?/m1/s1
• InChIKey: XPFWROQSBGUUKO-OVAQTQSNSA-N
• XLogP: 1.40
• TPSA: 107.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
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 18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one?

The IUPAC name of 18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one (CID 165027351) is 18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one.

What is the SMILES notation for 18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one?

The canonical SMILES for 18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)N2C=C(CCCC4CCNC(C(C)C)C43)NN2)C[C@H]1C.

What is the InChIKey of 18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one?

The InChIKey is XPFWROQSBGUUKO-OVAQTQSNSA-N. The full InChI is InChI=1S/C29H48FN9O2/c1-6-23(40)36-13-18(5)37(14-17(36)4)26-21-12-22(30)28-32-27(21)39(29(41)33-26)25-19(10-11-31-24(25)16(2)3)8-7-9-20-15-38(28)35-34-20/h6,15-19,21-22,24-28,31-32,34-35H,1,7-14H2,2-5H3,(H,33,41)/t17-,18+,19?,21?,22?,24?,25?,26?,27?,28?/m1/s1.

What are the key properties of 18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one?

18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one has a molecular weight of 573.76 g/mol, XLogP of 1.40, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one is sourced from PubChem (CID 165027351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).