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

C23H29F6N7O4 — CID 172675588

IUPAC13-[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)NCC2C1)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C23H29F6N7O4/c1-12(33-16-9-32-34-21(39)18(16)23(27,28)29)11-40-5-2-17(37)35-3-4-36-14(10-35)8-31-20(38)15-6-13(22(24,25)26)7-30-19(15)36/h6-7,12,14,16,18,32-33H,2-5,8-11H2,1H3,(H,31,38)(H,34,39)/t12-,14?,16?,18?/m0/s1
InChIKeyVVURAAXHDIYGFK-GBCJNWIQSA-N
MW581.52 g/mol
LogP0.43
Rot. Bonds7

About 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

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 172675588) has the molecular formula C23H29F6N7O4 and a molecular weight of 581.52 g/mol. Its IUPAC name is 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 Name13-[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 CID172675588
Molecular FormulaC23H29F6N7O4
Molecular Weight581.52 g/mol
Exact Mass581.22
IUPAC Name13-[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)NCC2C1)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C23H29F6N7O4/c1-12(33-16-9-32-34-21(39)18(16)23(27,28)29)11-40-5-2-17(37)35-3-4-36-14(10-35)8-31-20(38)15-6-13(22(24,25)26)7-30-19(15)36/h6-7,12,14,16,18,32-33H,2-5,8-11H2,1H3,(H,31,38)(H,34,39)/t12-,14?,16?,18?/m0/s1
InChIKeyVVURAAXHDIYGFK-GBCJNWIQSA-N
XLogP0.43
TPSA127.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.52
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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

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
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
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
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-[[(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
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
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
(6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one
CID 167173521
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-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one
CID 154826232
5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
CID 154826416

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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)NCC2C1)NC1CNNC(=O)C1C(F)(F)F.
What is the InChIKey of 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 VVURAAXHDIYGFK-GBCJNWIQSA-N. The full InChI is InChI=1S/C23H29F6N7O4/c1-12(33-16-9-32-34-21(39)18(16)23(27,28)29)11-40-5-2-17(37)35-3-4-36-14(10-35)8-31-20(38)15-6-13(22(24,25)26)7-30-19(15)36/h6-7,12,14,16,18,32-33H,2-5,8-11H2,1H3,(H,31,38)(H,34,39)/t12-,14?,16?,18?/m0/s1.
What are the key properties of 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?
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 581.52 g/mol, XLogP of 0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 172675588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).