(6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C29H36ClFN4O4 — CID 134151758

About (6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 134151758) has the molecular formula C29H36ClFN4O4 and a molecular weight of 559.08 g/mol. Its IUPAC name is (6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 134151758
• Molecular Formula: C29H36ClFN4O4
• Molecular Weight: 559.08 g/mol
• Exact Mass: 558.24
• IUPAC Name: (6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• SMILES: C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2cc(Cl)ccc2OCCN[C@@H](C2CC2)C(=O)N1C
• InChI: InChI=1S/C29H36ClFN4O4/c1-18-27(36)34-24(16-19-5-10-23(31)11-6-19)28(37)33-13-3-4-21-17-22(30)9-12-25(21)39-15-14-32-26(20-7-8-20)29(38)35(18)2/h5-6,9-12,17-18,20,24,26,32H,3-4,7-8,13-16H2,1-2H3,(H,33,37)(H,34,36)/t18-,24-,26+/m1/s1
• InChIKey: JQLVIGMQMYXSRT-UFKXBGGNSA-N
• XLogP: 2.86
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.08
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The IUPAC name of (6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 134151758) is (6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

What is the SMILES notation for (6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The canonical SMILES for (6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2cc(Cl)ccc2OCCN[C@@H](C2CC2)C(=O)N1C.

What is the InChIKey of (6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The InChIKey is JQLVIGMQMYXSRT-UFKXBGGNSA-N. The full InChI is InChI=1S/C29H36ClFN4O4/c1-18-27(36)34-24(16-19-5-10-23(31)11-6-19)28(37)33-13-3-4-21-17-22(30)9-12-25(21)39-15-14-32-26(20-7-8-20)29(38)35(18)2/h5-6,9-12,17-18,20,24,26,32H,3-4,7-8,13-16H2,1-2H3,(H,33,37)(H,34,36)/t18-,24-,26+/m1/s1.

What are the key properties of (6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

(6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 559.08 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12R)-20-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 134151758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).