18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one

C33H32F2N6O4 — CID 164773099

About 18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one

18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one (PubChem CID 164773099) has the molecular formula C33H32F2N6O4 and a molecular weight of 614.65 g/mol. Its IUPAC name is 18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one.

Molecular Properties

• Compound Name: 18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one
• PubChem CID: 164773099
• Molecular Formula: C33H32F2N6O4
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.25
• IUPAC Name: 18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCCOc2ccnc(C(C)C)c2-3)[C@@H]2C[C@@H]21
• InChI: InChI=1S/C33H32F2N6O4/c1-4-26(42)39-12-13-40(23-17-22(23)39)31-19-16-21(35)29-27-20(34)8-7-9-24(27)44-14-5-6-15-45-25-10-11-36-28(18(2)3)30(25)41(32(19)37-29)33(43)38-31/h4,7-11,16,18,22-23H,1,5-6,12-15,17H2,2-3H3/t22-,23+/m0/s1
• InChIKey: WLAXJKBJADQIIY-XZOQPEGZSA-N
• XLogP: 4.77
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	4.77
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 18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one?

The IUPAC name of 18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one (CID 164773099) is 18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one.

What is the SMILES notation for 18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one?

The canonical SMILES for 18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCCOc2ccnc(C(C)C)c2-3)[C@@H]2C[C@@H]21.

What is the InChIKey of 18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one?

The InChIKey is WLAXJKBJADQIIY-XZOQPEGZSA-N. The full InChI is InChI=1S/C33H32F2N6O4/c1-4-26(42)39-12-13-40(23-17-22(23)39)31-19-16-21(35)29-27-20(34)8-7-9-24(27)44-14-5-6-15-45-25-10-11-36-28(18(2)3)30(25)41(32(19)37-29)33(43)38-31/h4,7-11,16,18,22-23H,1,5-6,12-15,17H2,2-3H3/t22-,23+/m0/s1.

What are the key properties of 18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one?

18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one has a molecular weight of 614.65 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18,21-difluoro-3-propan-2-yl-24-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8,13-dioxa-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one is sourced from PubChem (CID 164773099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).