(9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C27H21ClN4O3 — CID 92721100

About (9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

(9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 92721100) has the molecular formula C27H21ClN4O3 and a molecular weight of 484.94 g/mol. Its IUPAC name is (9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

• Compound Name: (9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• PubChem CID: 92721100
• Molecular Formula: C27H21ClN4O3
• Molecular Weight: 484.94 g/mol
• Exact Mass: 484.13
• IUPAC Name: (9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• SMILES: Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1cccc(O)c1)Nc1ccccc1-3
• InChI: InChI=1S/C27H21ClN4O3/c1-30-24-21(26(34)31(2)27(30)35)23(15-10-12-17(28)13-11-15)32-20-9-4-3-8-19(20)29-22(25(24)32)16-6-5-7-18(33)14-16/h3-14,22,29,33H,1-2H3/t22-/m0/s1
• InChIKey: LRJZJMITNIJEMC-QFIPXVFZSA-N
• XLogP: 4.57
• TPSA: 81.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.94
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

The IUPAC name of (9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 92721100) is (9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

What is the SMILES notation for (9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

The canonical SMILES for (9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1cccc(O)c1)Nc1ccccc1-3.

What is the InChIKey of (9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

The InChIKey is LRJZJMITNIJEMC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H21ClN4O3/c1-30-24-21(26(34)31(2)27(30)35)23(15-10-12-17(28)13-11-15)32-20-9-4-3-8-19(20)29-22(25(24)32)16-6-5-7-18(33)14-16/h3-14,22,29,33H,1-2H3/t22-/m0/s1.

What are the key properties of (9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

(9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 484.94 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92721100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).