18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione

C32H28ClFN6O3 — CID 164772803

About 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione

18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione (PubChem CID 164772803) has the molecular formula C32H28ClFN6O3 and a molecular weight of 599.07 g/mol. Its IUPAC name is 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione.

Molecular Properties

• Compound Name: 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione
• PubChem CID: 164772803
• Molecular Formula: C32H28ClFN6O3
• Molecular Weight: 599.07 g/mol
• Exact Mass: 598.19
• IUPAC Name: 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NC(=O)Cc2cccc(C(C)C)c2-3)[C@H]2C[C@H]21
• InChI: InChI=1S/C32H28ClFN6O3/c1-4-26(42)38-11-12-39(24-15-23(24)38)30-19-14-20(33)28-27-21(34)9-6-10-22(27)35-25(41)13-17-7-5-8-18(16(2)3)29(17)40(31(19)36-28)32(43)37-30/h4-10,14,16,23-24H,1,11-13,15H2,2-3H3,(H,35,41)/t23-,24+/m1/s1
• InChIKey: KVMWYQUEWYUCBQ-RPWUZVMVSA-N
• XLogP: 4.83
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.07
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione?

The IUPAC name of 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione (CID 164772803) is 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione.

What is the SMILES notation for 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione?

The canonical SMILES for 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NC(=O)Cc2cccc(C(C)C)c2-3)[C@H]2C[C@H]21.

What is the InChIKey of 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione?

The InChIKey is KVMWYQUEWYUCBQ-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H28ClFN6O3/c1-4-26(42)38-11-12-39(24-15-23(24)38)30-19-14-20(33)28-27-21(34)9-6-10-22(27)35-25(41)13-17-7-5-8-18(16(2)3)29(17)40(31(19)36-28)32(43)37-30/h4-10,14,16,23-24H,1,11-13,15H2,2-3H3,(H,35,41)/t23-,24+/m1/s1.

What are the key properties of 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione?

18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione has a molecular weight of 599.07 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,10,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione is sourced from PubChem (CID 164772803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).