(1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C32H34F3N3O5 — CID 170339098

IUPAC(1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESCC(C)C[C@]1(O)CC[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
InChIInChI=1S/C32H34F3N3O5/c1-18(2)13-32(42)10-9-19(3)37-16-26(32)38-15-23(30(40)36-14-22-24(34)11-21(33)12-25(22)35)28(39)29(27(38)31(37)41)43-17-20-7-5-4-6-8-20/h4-8,11-12,15,18-19,26,42H,9-10,13-14,16-17H2,1-3H3,(H,36,40)/t19-,26+,32+/m0/s1
InChIKeyBLJJZQQRUMFYSY-SJDKQRRASA-N
MW597.63 g/mol
LogP4.73
Rot. Bonds8

About (1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 170339098) has the molecular formula C32H34F3N3O5 and a molecular weight of 597.63 g/mol. Its IUPAC name is (1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound Name(1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
PubChem CID170339098
Molecular FormulaC32H34F3N3O5
Molecular Weight597.63 g/mol
Exact Mass597.25
IUPAC Name(1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESCC(C)C[C@]1(O)CC[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
InChIInChI=1S/C32H34F3N3O5/c1-18(2)13-32(42)10-9-19(3)37-16-26(32)38-15-23(30(40)36-14-22-24(34)11-21(33)12-25(22)35)28(39)29(27(38)31(37)41)43-17-20-7-5-4-6-8-20/h4-8,11-12,15,18-19,26,42H,9-10,13-14,16-17H2,1-3H3,(H,36,40)/t19-,26+,32+/m0/s1
InChIKeyBLJJZQQRUMFYSY-SJDKQRRASA-N
XLogP4.73
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.63
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide with MolForge

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Related Compounds

(1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169314729
(1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-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 169314913
(1R,10S,13R)-6-butoxy-13-hydroxy-13-(2-hydroxypropyl)-10-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 169314879
(1'R,5S,10'S)-2-ethyl-10'-methyl-3,5',8'-trioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169314351
(1R,10S,13S)-13-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 163235162
(1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169314765
(1S,10S)-12,12-difluoro-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145548
(1R,10S,13S)-6-methoxy-10-methyl-5,8-dioxo-3'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314384
(1R,10S,13S)-N-[(2,4-difluoro-6-methylphenyl)methyl]-3',10-dimethyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314749
methyl 2-[(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-6-phenylmethoxy-13-sulfanyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-13-yl]acetate
CID 169314397
(1'R,5S,10'S)-6'-methoxy-10'-methyl-3,5',8'-trioxo-2-[(1S)-1-phenylethyl]-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169314498
(1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314487

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The IUPAC name of (1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 170339098) is (1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.
What is the SMILES notation for (1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The canonical SMILES for (1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is CC(C)C[C@]1(O)CC[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O.
What is the InChIKey of (1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The InChIKey is BLJJZQQRUMFYSY-SJDKQRRASA-N. The full InChI is InChI=1S/C32H34F3N3O5/c1-18(2)13-32(42)10-9-19(3)37-16-26(32)38-15-23(30(40)36-14-22-24(34)11-21(33)12-25(22)35)28(39)29(27(38)31(37)41)43-17-20-7-5-4-6-8-20/h4-8,11-12,15,18-19,26,42H,9-10,13-14,16-17H2,1-3H3,(H,36,40)/t19-,26+,32+/m0/s1.
What are the key properties of (1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
(1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 597.63 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 170339098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).