16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one

C31H31F2N7O4 — CID 167069831

About 16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one

16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one (PubChem CID 167069831) has the molecular formula C31H31F2N7O4 and a molecular weight of 603.63 g/mol. Its IUPAC name is 16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one.

Molecular Properties

• Compound Name: 16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one
• PubChem CID: 167069831
• Molecular Formula: C31H31F2N7O4
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.24
• IUPAC Name: 16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one
• SMILES: C=CC(=O)N1CCN(C2=NC(O)N3c4nc(c(F)cc42)-c2c(F)cccc2NC(=O)COc2ccnc(C(C)C)c23)[C@H](C)C1
• InChI: InChI=1S/C31H31F2N7O4/c1-5-24(42)38-11-12-39(17(4)14-38)29-18-13-20(33)27-25-19(32)7-6-8-21(25)35-23(41)15-44-22-9-10-34-26(16(2)3)28(22)40(30(18)36-27)31(43)37-29/h5-10,13,16-17,31,43H,1,11-12,14-15H2,2-4H3,(H,35,41)/t17-,31?/m1/s1
• InChIKey: DDOPSJOUTYQERU-WYXXSATOSA-N
• XLogP: 3.77
• TPSA: 123.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
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-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one?

The IUPAC name of 16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one (CID 167069831) is 16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one.

What is the SMILES notation for 16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one?

The canonical SMILES for 16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one is C=CC(=O)N1CCN(C2=NC(O)N3c4nc(c(F)cc42)-c2c(F)cccc2NC(=O)COc2ccnc(C(C)C)c23)[C@H](C)C1.

What is the InChIKey of 16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one?

The InChIKey is DDOPSJOUTYQERU-WYXXSATOSA-N. The full InChI is InChI=1S/C31H31F2N7O4/c1-5-24(42)38-11-12-39(17(4)14-38)29-18-13-20(33)27-25-19(32)7-6-8-21(25)35-23(41)15-44-22-9-10-34-26(16(2)3)28(22)40(30(18)36-27)31(43)37-29/h5-10,13,16-17,31,43H,1,11-12,14-15H2,2-4H3,(H,35,41)/t17-,31?/m1/s1.

What are the key properties of 16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one?

16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one has a molecular weight of 603.63 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one is sourced from PubChem (CID 167069831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).