13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one

C29H26F2N6O3 — CID 177168286

About 13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one

13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one (PubChem CID 177168286) has the molecular formula C29H26F2N6O3 and a molecular weight of 544.56 g/mol. Its IUPAC name is 13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one.

Molecular Properties

• Compound Name: 13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one
• PubChem CID: 177168286
• Molecular Formula: C29H26F2N6O3
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.20
• IUPAC Name: 13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)c2c(F)cccc2oc2ccnc(C(C)C)c23)C(C)C1
• InChI: InChI=1S/C29H26F2N6O3/c1-5-22(38)35-11-12-36(16(4)14-35)27-17-13-19(31)25-23-18(30)7-6-8-20(23)40-21-9-10-32-24(15(2)3)26(21)37(28(17)33-25)29(39)34-27/h5-10,13,15-16H,1,11-12,14H2,2-4H3
• InChIKey: OEXAMIUUUOZJCM-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 96.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
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 13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one?

The IUPAC name of 13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one (CID 177168286) is 13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one.

What is the SMILES notation for 13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one?

The canonical SMILES for 13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)c2c(F)cccc2oc2ccnc(C(C)C)c23)C(C)C1.

What is the InChIKey of 13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one?

The InChIKey is OEXAMIUUUOZJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O3/c1-5-22(38)35-11-12-36(16(4)14-35)27-17-13-19(31)25-23-18(30)7-6-8-20(23)40-21-9-10-32-24(15(2)3)26(21)37(28(17)33-25)29(39)34-27/h5-10,13,15-16H,1,11-12,14H2,2-4H3.

What are the key properties of 13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one?

13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one has a molecular weight of 544.56 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one is sourced from PubChem (CID 177168286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).