(1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide

C31H23ClF3N3O4 — CID 155145581

About (1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide

(1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide (PubChem CID 155145581) has the molecular formula C31H23ClF3N3O4 and a molecular weight of 593.99 g/mol. Its IUPAC name is (1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide.

Molecular Properties

• Compound Name: (1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide
• PubChem CID: 155145581
• Molecular Formula: C31H23ClF3N3O4
• Molecular Weight: 593.99 g/mol
• Exact Mass: 593.13
• IUPAC Name: (1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide
• SMILES: O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCc3ccc(Cl)cc3[C@H]2C1
• InChI: InChI=1S/C31H23ClF3N3O4/c32-19-7-6-18-8-9-37-15-26(21(18)10-19)38-14-23(30(40)36-13-22-24(34)11-20(33)12-25(22)35)28(39)29(27(38)31(37)41)42-16-17-4-2-1-3-5-17/h1-7,10-12,14,26H,8-9,13,15-16H2,(H,36,40)/t26-/m1/s1
• InChIKey: MBADHLZNSWZVII-AREMUKBSSA-N
• XLogP: 5.03
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.99
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide?

The IUPAC name of (1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide (CID 155145581) is (1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide.

What is the SMILES notation for (1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide?

The canonical SMILES for (1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide is O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCc3ccc(Cl)cc3[C@H]2C1.

What is the InChIKey of (1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide?

The InChIKey is MBADHLZNSWZVII-AREMUKBSSA-N. The full InChI is InChI=1S/C31H23ClF3N3O4/c32-19-7-6-18-8-9-37-15-26(21(18)10-19)38-14-23(30(40)36-13-22-24(34)11-20(33)12-25(22)35)28(39)29(27(38)31(37)41)42-16-17-4-2-1-3-5-17/h1-7,10-12,14,26H,8-9,13,15-16H2,(H,36,40)/t26-/m1/s1.

What are the key properties of (1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide?

(1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide has a molecular weight of 593.99 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-chloro-11,14-dioxo-13-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide is sourced from PubChem (CID 155145581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).