16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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

C33H33F2N7O2S — CID 167069833

About 16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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

16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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 167069833) has the molecular formula C33H33F2N7O2S and a molecular weight of 629.74 g/mol. Its IUPAC name is 16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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: 16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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: 167069833
• Molecular Formula: C33H33F2N7O2S
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.24
• IUPAC Name: 16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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(ccc2F)NCCSCCc2cnc(C(C)C)c-3c2)C2C[C@H]21
• InChI: InChI=1S/C33H33F2N7O2S/c1-4-28(43)40-9-10-41(26-16-25(26)40)31-22-15-24(35)30-21-14-20(5-6-23(21)34)36-8-12-45-11-7-19-13-27(29(18(2)3)37-17-19)42(32(22)38-30)33(44)39-31/h4-6,13-15,17-18,25-26,36H,1,7-12,16H2,2-3H3/t25-,26?/m1/s1
• InChIKey: KLCWLDYIRFBPAZ-DCWQJPKNSA-N
• XLogP: 4.92
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	4.92
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 16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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 16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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 167069833) is 16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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 16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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 16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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(ccc2F)NCCSCCc2cnc(C(C)C)c-3c2)C2C[C@H]21.

What is the InChIKey of 16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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 KLCWLDYIRFBPAZ-DCWQJPKNSA-N. The full InChI is InChI=1S/C33H33F2N7O2S/c1-4-28(43)40-9-10-41(26-16-25(26)40)31-22-15-24(35)30-21-14-20(5-6-23(21)34)36-8-12-45-11-7-19-13-27(29(18(2)3)37-17-19)42(32(22)38-30)33(44)39-31/h4-6,13-15,17-18,25-26,36H,1,7-12,16H2,2-3H3/t25-,26?/m1/s1.

What are the key properties of 16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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?

16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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 629.74 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16,19-difluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-9-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 167069833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).