19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one

C32H32ClFN6O2S — CID 164772993

About 19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one

19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one (PubChem CID 164772993) has the molecular formula C32H32ClFN6O2S and a molecular weight of 619.17 g/mol. Its IUPAC name is 19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one.

Molecular Properties

• Compound Name: 19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one
• PubChem CID: 164772993
• Molecular Formula: C32H32ClFN6O2S
• Molecular Weight: 619.17 g/mol
• Exact Mass: 618.20
• IUPAC Name: 19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NCCSc2cccc(C(C)C)c2-3)[C@H](C)C1
• InChI: InChI=1S/C32H32ClFN6O2S/c1-5-26(41)38-13-14-39(19(4)17-38)30-21-16-22(33)28-27-23(34)9-7-10-24(27)35-12-15-43-25-11-6-8-20(18(2)3)29(25)40(31(21)36-28)32(42)37-30/h5-11,16,18-19,35H,1,12-15,17H2,2-4H3/t19-/m1/s1
• InChIKey: FKTUGVAIARVVTP-LJQANCHMSA-N
• XLogP: 6.10
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.17
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
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 19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one?

The IUPAC name of 19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one (CID 164772993) is 19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one.

What is the SMILES notation for 19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one?

The canonical SMILES for 19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NCCSc2cccc(C(C)C)c2-3)[C@H](C)C1.

What is the InChIKey of 19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one?

The InChIKey is FKTUGVAIARVVTP-LJQANCHMSA-N. The full InChI is InChI=1S/C32H32ClFN6O2S/c1-5-26(41)38-13-14-39(19(4)17-38)30-21-16-22(33)28-27-23(34)9-7-10-24(27)35-12-15-43-25-11-6-8-20(18(2)3)29(25)40(31(21)36-28)32(42)37-30/h5-11,16,18-19,35H,1,12-15,17H2,2-4H3/t19-/m1/s1.

What are the key properties of 19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one?

19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one has a molecular weight of 619.17 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one is sourced from PubChem (CID 164772993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).