18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,4,10,22,25-pentazapentacyclo[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

C31H27ClFN7O3 — CID 164772840

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]-1,4,10,22,25-pentazapentacyclo[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]-1,4,10,22,25-pentazapentacyclo[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 164772840) has the molecular formula C31H27ClFN7O3 and a molecular weight of 600.05 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]-1,4,10,22,25-pentazapentacyclo[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]-1,4,10,22,25-pentazapentacyclo[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: 164772840
• Molecular Formula: C31H27ClFN7O3
• Molecular Weight: 600.05 g/mol
• Exact Mass: 599.18
• 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]-1,4,10,22,25-pentazapentacyclo[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)Cc2ccnc(C(C)C)c2-3)[C@H]2C[C@H]21
• InChI: InChI=1S/C31H27ClFN7O3/c1-4-24(42)38-10-11-39(22-14-21(22)38)29-17-13-18(32)27-25-19(33)6-5-7-20(25)35-23(41)12-16-8-9-34-26(15(2)3)28(16)40(30(17)36-27)31(43)37-29/h4-9,13,15,21-22H,1,10-12,14H2,2-3H3,(H,35,41)/t21-,22+/m1/s1
• InChIKey: DYGZGUFNBGMGMI-YADHBBJMSA-N
• XLogP: 4.23
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.05
LogP ≤ 5	4.23
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 18-chloro-15-fluoro-3-propan-2-yl-21-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-1,4,10,22,25-pentazapentacyclo[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]-1,4,10,22,25-pentazapentacyclo[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 164772840) 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]-1,4,10,22,25-pentazapentacyclo[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]-1,4,10,22,25-pentazapentacyclo[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]-1,4,10,22,25-pentazapentacyclo[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)Cc2ccnc(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]-1,4,10,22,25-pentazapentacyclo[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 DYGZGUFNBGMGMI-YADHBBJMSA-N. The full InChI is InChI=1S/C31H27ClFN7O3/c1-4-24(42)38-10-11-39(22-14-21(22)38)29-17-13-18(32)27-25-19(33)6-5-7-20(25)35-23(41)12-16-8-9-34-26(15(2)3)28(16)40(30(17)36-27)31(43)37-29/h4-9,13,15,21-22H,1,10-12,14H2,2-3H3,(H,35,41)/t21-,22+/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]-1,4,10,22,25-pentazapentacyclo[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]-1,4,10,22,25-pentazapentacyclo[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 600.05 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1,4,10,22,25-pentazapentacyclo[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 164772840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).