16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one

C32H32F2N6O4 — CID 164772924

About 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one

16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one (PubChem CID 164772924) has the molecular formula C32H32F2N6O4 and a molecular weight of 602.64 g/mol. Its IUPAC name is 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one.

Molecular Properties

• Compound Name: 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one
• PubChem CID: 164772924
• Molecular Formula: C32H32F2N6O4
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.25
• IUPAC Name: 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCOc2cnc(C(C)C)c-3c2)[C@@H](C)C1
• InChI: InChI=1S/C32H32F2N6O4/c1-5-26(41)38-10-11-39(19(4)17-38)30-21-15-23(34)29-27-22(33)8-6-9-25(27)44-13-7-12-43-20-14-24(28(18(2)3)35-16-20)40(31(21)36-29)32(42)37-30/h5-6,8-9,14-16,18-19H,1,7,10-13,17H2,2-4H3/t19-/m0/s1
• InChIKey: TZDNNXWVGDUJDU-IBGZPJMESA-N
• XLogP: 4.63
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
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-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one?

The IUPAC name of 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one (CID 164772924) is 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one.

What is the SMILES notation for 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one?

The canonical SMILES for 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCOc2cnc(C(C)C)c-3c2)[C@@H](C)C1.

What is the InChIKey of 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one?

The InChIKey is TZDNNXWVGDUJDU-IBGZPJMESA-N. The full InChI is InChI=1S/C32H32F2N6O4/c1-5-26(41)38-10-11-39(19(4)17-38)30-21-15-23(34)29-27-22(33)8-6-9-25(27)44-13-7-12-43-20-14-24(28(18(2)3)35-16-20)40(31(21)36-29)32(42)37-30/h5-6,8-9,14-16,18-19H,1,7,10-13,17H2,2-4H3/t19-/m0/s1.

What are the key properties of 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one?

16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one has a molecular weight of 602.64 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one is sourced from PubChem (CID 164772924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).