16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one

C31H29F2N7O3 — CID 164772789

About 16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one

16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one (PubChem CID 164772789) has the molecular formula C31H29F2N7O3 and a molecular weight of 585.62 g/mol. Its IUPAC name is 16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one.

Molecular Properties

• Compound Name: 16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one
• PubChem CID: 164772789
• Molecular Formula: C31H29F2N7O3
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.23
• IUPAC Name: 16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCOc2ccnc(C(C)C)c2-3)[C@H]2C[C@H]21
• InChI: InChI=1S/C31H29F2N7O3/c1-4-24(41)38-11-12-39(22-15-21(22)38)29-17-14-19(33)27-25-18(32)6-5-7-20(25)34-10-13-43-23-8-9-35-26(16(2)3)28(23)40(30(17)36-27)31(42)37-29/h4-9,14,16,21-22,34H,1,10-13,15H2,2-3H3/t21-,22+/m1/s1
• InChIKey: GAYJVJNDAIPDLX-YADHBBJMSA-N
• XLogP: 4.02
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	4.02
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-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one?

The IUPAC name of 16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one (CID 164772789) is 16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one.

What is the SMILES notation for 16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one?

The canonical SMILES for 16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCOc2ccnc(C(C)C)c2-3)[C@H]2C[C@H]21.

What is the InChIKey of 16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one?

The InChIKey is GAYJVJNDAIPDLX-YADHBBJMSA-N. The full InChI is InChI=1S/C31H29F2N7O3/c1-4-24(41)38-11-12-39(22-15-21(22)38)29-17-14-19(33)27-25-18(32)6-5-7-20(25)34-10-13-43-23-8-9-35-26(16(2)3)28(23)40(30(17)36-27)31(42)37-29/h4-9,14,16,21-22,34H,1,10-13,15H2,2-3H3/t21-,22+/m1/s1.

What are the key properties of 16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one?

16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one has a molecular weight of 585.62 g/mol, XLogP of 4.02, 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-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-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-24-one is sourced from PubChem (CID 164772789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).