(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C25H23Cl2F3N6O2 — CID 167221131

IUPAC(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1cnc(C(F)(F)F)cn1)C[C@H]3C
InChIInChI=1S/C25H23Cl2F3N6O2/c1-12-6-19-16(11-34(12)23(37)15-4-5-17(26)18(27)7-15)22-24(38)35(10-13(2)36(22)33-19)14(3)20-8-32-21(9-31-20)25(28,29)30/h4-5,7-9,12-14H,6,10-11H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyKYXNAAIWLWFYTC-MCIONIFRSA-N
MW567.40 g/mol
LogP5.36
Rot. Bonds3

About (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167221131) has the molecular formula C25H23Cl2F3N6O2 and a molecular weight of 567.40 g/mol. Its IUPAC name is (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID167221131
Molecular FormulaC25H23Cl2F3N6O2
Molecular Weight567.40 g/mol
Exact Mass566.12
IUPAC Name(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1cnc(C(F)(F)F)cn1)C[C@H]3C
InChIInChI=1S/C25H23Cl2F3N6O2/c1-12-6-19-16(11-34(12)23(37)15-4-5-17(26)18(27)7-15)22-24(38)35(10-13(2)36(22)33-19)14(3)20-8-32-21(9-31-20)25(28,29)30/h4-5,7-9,12-14H,6,10-11H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyKYXNAAIWLWFYTC-MCIONIFRSA-N
XLogP5.36
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.40
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167221131) is (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1cnc(C(F)(F)F)cn1)C[C@H]3C.
What is the InChIKey of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is KYXNAAIWLWFYTC-MCIONIFRSA-N. The full InChI is InChI=1S/C25H23Cl2F3N6O2/c1-12-6-19-16(11-34(12)23(37)15-4-5-17(26)18(27)7-15)22-24(38)35(10-13(2)36(22)33-19)14(3)20-8-32-21(9-31-20)25(28,29)30/h4-5,7-9,12-14H,6,10-11H2,1-3H3/t12-,13-,14+/m1/s1.
What are the key properties of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 567.40 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167221131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).