16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one

C33H35ClFN7O2S — CID 164772768

About 16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one

16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one (PubChem CID 164772768) has the molecular formula C33H35ClFN7O2S and a molecular weight of 648.21 g/mol. Its IUPAC name is 16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one.

Molecular Properties

• Compound Name: 16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one
• PubChem CID: 164772768
• Molecular Formula: C33H35ClFN7O2S
• Molecular Weight: 648.21 g/mol
• Exact Mass: 647.22
• IUPAC Name: 16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2cc(ccc2Cl)NCCCSCc2cnc(C(C)C)c-3c2)[C@@H](C)C1
• InChI: InChI=1S/C33H35ClFN7O2S/c1-5-28(43)40-10-11-41(20(4)17-40)31-24-15-26(35)30-23-14-22(7-8-25(23)34)36-9-6-12-45-18-21-13-27(29(19(2)3)37-16-21)42(32(24)38-30)33(44)39-31/h5,7-8,13-16,19-20,36H,1,6,9-12,17-18H2,2-4H3/t20-/m0/s1
• InChIKey: RZIASWAXUFDETF-FQEVSTJZSA-N
• XLogP: 6.03
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.21
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
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 16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one?

The IUPAC name of 16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one (CID 164772768) is 16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one.

What is the SMILES notation for 16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one?

The canonical SMILES for 16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2cc(ccc2Cl)NCCCSCc2cnc(C(C)C)c-3c2)[C@@H](C)C1.

What is the InChIKey of 16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one?

The InChIKey is RZIASWAXUFDETF-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H35ClFN7O2S/c1-5-28(43)40-10-11-41(20(4)17-40)31-24-15-26(35)30-23-14-22(7-8-25(23)34)36-9-6-12-45-18-21-13-27(29(19(2)3)37-16-21)42(32(24)38-30)33(44)39-31/h5,7-8,13-16,19-20,36H,1,6,9-12,17-18H2,2-4H3/t20-/m0/s1.

What are the key properties of 16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one?

16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one has a molecular weight of 648.21 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one is sourced from PubChem (CID 164772768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).