19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one

C34H33ClFN5O2 — CID 168823862

About 19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one

19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one (PubChem CID 168823862) has the molecular formula C34H33ClFN5O2 and a molecular weight of 598.12 g/mol. Its IUPAC name is 19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one.

Molecular Properties

• Compound Name: 19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one
• PubChem CID: 168823862
• Molecular Formula: C34H33ClFN5O2
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.23
• IUPAC Name: 19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c4c(c(Cl)cc23)-c2c(F)cccc2C=CC4)[C@@H](C)C1
• InChI: InChI=1S/C34H33ClFN5O2/c1-6-27(42)39-15-16-40(21(5)18-39)33-24-17-25(35)29-23(11-7-9-22-10-8-12-26(36)28(22)29)32(24)41(34(43)38-33)31-20(4)13-14-37-30(31)19(2)3/h6-10,12-14,17,19,21H,1,11,15-16,18H2,2-5H3/t21-/m0/s1
• InChIKey: LFGHTALUHXUIEG-NRFANRHFSA-N
• XLogP: 6.46
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.12
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one?

The IUPAC name of 19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one (CID 168823862) is 19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one.

What is the SMILES notation for 19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one?

The canonical SMILES for 19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c4c(c(Cl)cc23)-c2c(F)cccc2C=CC4)[C@@H](C)C1.

What is the InChIKey of 19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one?

The InChIKey is LFGHTALUHXUIEG-NRFANRHFSA-N. The full InChI is InChI=1S/C34H33ClFN5O2/c1-6-27(42)39-15-16-40(21(5)18-39)33-24-17-25(35)29-23(11-7-9-22-10-8-12-26(36)28(22)29)32(24)41(34(43)38-33)31-20(4)13-14-37-30(31)19(2)3/h6-10,12-14,17,19,21H,1,11,15-16,18H2,2-5H3/t21-/m0/s1.

What are the key properties of 19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one?

19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one has a molecular weight of 598.12 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one is sourced from PubChem (CID 168823862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).