(10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione

C23H24F3N3O4 — CID 169200176

IUPAC(10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
SMILESCc1c2n(cc(C(=O)CNCc3c(F)cc(F)cc3F)c1=O)C[C@@H]1OC(C)CCCN1C2=O
InChIInChI=1S/C23H24F3N3O4/c1-12-4-3-5-29-20(33-12)11-28-10-16(22(31)13(2)21(28)23(29)32)19(30)9-27-8-15-17(25)6-14(24)7-18(15)26/h6-7,10,12,20,27H,3-5,8-9,11H2,1-2H3/t12?,20-/m0/s1
InChIKeyHMZSYZJEJFBYCW-UDRWWJRQSA-N
MW463.46 g/mol
LogP2.53
Rot. Bonds5

About (10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione

(10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione (PubChem CID 169200176) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is (10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione.

Molecular Properties

Compound Name(10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
PubChem CID169200176
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name(10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
SMILESCc1c2n(cc(C(=O)CNCc3c(F)cc(F)cc3F)c1=O)C[C@@H]1OC(C)CCCN1C2=O
InChIInChI=1S/C23H24F3N3O4/c1-12-4-3-5-29-20(33-12)11-28-10-16(22(31)13(2)21(28)23(29)32)19(30)9-27-8-15-17(25)6-14(24)7-18(15)26/h6-7,10,12,20,27H,3-5,8-9,11H2,1-2H3/t12?,20-/m0/s1
InChIKeyHMZSYZJEJFBYCW-UDRWWJRQSA-N
XLogP2.53
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione with MolForge

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Related Compounds

(12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane
CID 169200173
ethane;4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 144774314
(5R)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130255357
(14S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 167295236
(1S,14S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155155251
N-[(3,5-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 146357729
acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene
CID 145021014
9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide
CID 164590445
(12S)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-11,12-dimethyl-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 158029932
N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide
CID 163840669
(2S,11S)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-9-azatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 118595307
(1S,11R,12R,13S)-5-hydroxy-13-methyl-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 129167101

Frequently Asked Questions

What is the IUPAC name of (10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione?
The IUPAC name of (10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione (CID 169200176) is (10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione.
What is the SMILES notation for (10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione?
The canonical SMILES for (10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione is Cc1c2n(cc(C(=O)CNCc3c(F)cc(F)cc3F)c1=O)C[C@@H]1OC(C)CCCN1C2=O.
What is the InChIKey of (10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione?
The InChIKey is HMZSYZJEJFBYCW-UDRWWJRQSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-12-4-3-5-29-20(33-12)11-28-10-16(22(31)13(2)21(28)23(29)32)19(30)9-27-8-15-17(25)6-14(24)7-18(15)26/h6-7,10,12,20,27H,3-5,8-9,11H2,1-2H3/t12?,20-/m0/s1.
What are the key properties of (10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione?
(10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione has a molecular weight of 463.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione is sourced from PubChem (CID 169200176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).