19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one

C32H30ClFN6O3 — CID 167069768

About 19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one

19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one (PubChem CID 167069768) has the molecular formula C32H30ClFN6O3 and a molecular weight of 601.08 g/mol. Its IUPAC name is 19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one.

Molecular Properties

• Compound Name: 19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one
• PubChem CID: 167069768
• Molecular Formula: C32H30ClFN6O3
• Molecular Weight: 601.08 g/mol
• Exact Mass: 600.21
• IUPAC Name: 19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NCCOc2cccc(C(C)C)c2-3)C2C[C@H]21
• InChI: InChI=1S/C32H30ClFN6O3/c1-4-26(41)38-12-13-39(24-16-23(24)38)30-19-15-20(33)28-27-21(34)8-6-9-22(27)35-11-14-43-25-10-5-7-18(17(2)3)29(25)40(31(19)36-28)32(42)37-30/h4-10,15,17,23-24,35H,1,11-14,16H2,2-3H3/t23-,24?/m1/s1
• InChIKey: ZTRBKYNSAQGIID-MIHMCVIASA-N
• XLogP: 5.14
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.08
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one?

The IUPAC name of 19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one (CID 167069768) is 19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one.

What is the SMILES notation for 19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one?

The canonical SMILES for 19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NCCOc2cccc(C(C)C)c2-3)C2C[C@H]21.

What is the InChIKey of 19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one?

The InChIKey is ZTRBKYNSAQGIID-MIHMCVIASA-N. The full InChI is InChI=1S/C32H30ClFN6O3/c1-4-26(41)38-12-13-39(24-16-23(24)38)30-19-15-20(33)28-27-21(34)8-6-9-22(27)35-11-14-43-25-10-5-7-18(17(2)3)29(25)40(31(19)36-28)32(42)37-30/h4-10,15,17,23-24,35H,1,11-14,16H2,2-3H3/t23-,24?/m1/s1.

What are the key properties of 19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one?

19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one has a molecular weight of 601.08 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-chloro-16-fluoro-3-propan-2-yl-22-[(6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-oxa-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one is sourced from PubChem (CID 167069768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).