(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C30H37F3N4O4 — CID 11664206

IUPAC(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESC[C@@H]1C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIInChI=1S/C30H37F3N4O4/c1-19-27(38)36-24(18-20-9-13-23(14-10-20)30(31,32)33)28(39)35-15-5-7-21-6-3-4-8-25(21)41-17-16-34-26(22-11-12-22)29(40)37(19)2/h3-4,6,8-10,13-14,19,22,24,26,34H,5,7,11-12,15-18H2,1-2H3,(H,35,39)(H,36,38)/t19-,24-,26+/m1/s1
InChIKeyUMRFQLWVRFCHER-OXTYCOSGSA-N
MW574.64 g/mol
LogP3.09
Rot. Bonds3

About (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 11664206) has the molecular formula C30H37F3N4O4 and a molecular weight of 574.64 g/mol. Its IUPAC name is (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID11664206
Molecular FormulaC30H37F3N4O4
Molecular Weight574.64 g/mol
Exact Mass574.28
IUPAC Name(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESC[C@@H]1C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIInChI=1S/C30H37F3N4O4/c1-19-27(38)36-24(18-20-9-13-23(14-10-20)30(31,32)33)28(39)35-15-5-7-21-6-3-4-8-25(21)41-17-16-34-26(22-11-12-22)29(40)37(19)2/h3-4,6,8-10,13-14,19,22,24,26,34H,5,7,11-12,15-18H2,1-2H3,(H,35,39)(H,36,38)/t19-,24-,26+/m1/s1
InChIKeyUMRFQLWVRFCHER-OXTYCOSGSA-N
XLogP3.09
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 11664206) is (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is C[C@@H]1C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C.
What is the InChIKey of (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is UMRFQLWVRFCHER-OXTYCOSGSA-N. The full InChI is InChI=1S/C30H37F3N4O4/c1-19-27(38)36-24(18-20-9-13-23(14-10-20)30(31,32)33)28(39)35-15-5-7-21-6-3-4-8-25(21)41-17-16-34-26(22-11-12-22)29(40)37(19)2/h3-4,6,8-10,13-14,19,22,24,26,34H,5,7,11-12,15-18H2,1-2H3,(H,35,39)(H,36,38)/t19-,24-,26+/m1/s1.
What are the key properties of (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 574.64 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 11664206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).