9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one

C24H31F6N7O4 — CID 172675589

IUPAC9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
SMILESC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(=O)N(C)CC2C1)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C24H31F6N7O4/c1-13(33-17-9-32-34-21(39)19(17)24(28,29)30)12-41-6-3-18(38)36-4-5-37-15(11-36)10-35(2)22(40)16-7-14(23(25,26)27)8-31-20(16)37/h7-8,13,15,17,19,32-33H,3-6,9-12H2,1-2H3,(H,34,39)/t13-,15?,17?,19?/m0/s1
InChIKeyAJNAXCICFOYBOH-YHHJOVQNSA-N
MW595.55 g/mol
LogP0.77
Rot. Bonds7

About 9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one

9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one (PubChem CID 172675589) has the molecular formula C24H31F6N7O4 and a molecular weight of 595.55 g/mol. Its IUPAC name is 9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
PubChem CID172675589
Molecular FormulaC24H31F6N7O4
Molecular Weight595.55 g/mol
Exact Mass595.23
IUPAC Name9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
SMILESC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(=O)N(C)CC2C1)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C24H31F6N7O4/c1-13(33-17-9-32-34-21(39)19(17)24(28,29)30)12-41-6-3-18(38)36-4-5-37-15(11-36)10-35(2)22(40)16-7-14(23(25,26)27)8-31-20(16)37/h7-8,13,15,17,19,32-33H,3-6,9-12H2,1-2H3,(H,34,39)/t13-,15?,17?,19?/m0/s1
InChIKeyAJNAXCICFOYBOH-YHHJOVQNSA-N
XLogP0.77
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.55
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one with MolForge

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Related Compounds

13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 172675588
5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
CID 154826407
tert-butyl (11S)-9-methyl-8-oxo-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587851
5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
CID 154826356
(11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 167173502
4-[1-[3-oxo-3-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167242855
4-[[(2R)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192248
9-methyl-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 167173762
4-[[(2S)-1-[3-[9-cyclopropyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170450659
5-(difluoromethyl)-4-[1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-ylamino]-1H-pyridazin-6-one
CID 167192320
3-[(2S)-2-aminopropoxy]-1-[5,5-difluoro-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-8-yl]propan-1-one
CID 167173497
4-[[(2S)-1-[3-oxo-3-[(11S)-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170428633

Frequently Asked Questions

What is the IUPAC name of 9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
The IUPAC name of 9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one (CID 172675589) is 9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for 9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
The canonical SMILES for 9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one is C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(=O)N(C)CC2C1)NC1CNNC(=O)C1C(F)(F)F.
What is the InChIKey of 9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
The InChIKey is AJNAXCICFOYBOH-YHHJOVQNSA-N. The full InChI is InChI=1S/C24H31F6N7O4/c1-13(33-17-9-32-34-21(39)19(17)24(28,29)30)12-41-6-3-18(38)36-4-5-37-15(11-36)10-35(2)22(40)16-7-14(23(25,26)27)8-31-20(16)37/h7-8,13,15,17,19,32-33H,3-6,9-12H2,1-2H3,(H,34,39)/t13-,15?,17?,19?/m0/s1.
What are the key properties of 9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one has a molecular weight of 595.55 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 172675589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).