2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide

C31H32F2N4O6 — CID 170168616

IUPAC2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
SMILESCC1C(O)C2(CCC(C)N3CC2n2cc(C(N)=O)c(=O)c(OCc4ccccc4)c2C3=O)ON1Cc1ccc(F)cc1F
InChIInChI=1S/C31H32F2N4O6/c1-17-10-11-31(28(39)18(2)37(43-31)13-20-8-9-21(32)12-23(20)33)24-15-35(17)30(41)25-27(42-16-19-6-4-3-5-7-19)26(38)22(29(34)40)14-36(24)25/h3-9,12,14,17-18,24,28,39H,10-11,13,15-16H2,1-2H3,(H2,34,40)
InChIKeyCAENUFHHOMGYLB-UHFFFAOYSA-N
MW594.62 g/mol
LogP2.92
Rot. Bonds6

About 2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide

2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (PubChem CID 170168616) has the molecular formula C31H32F2N4O6 and a molecular weight of 594.62 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
PubChem CID170168616
Molecular FormulaC31H32F2N4O6
Molecular Weight594.62 g/mol
Exact Mass594.23
IUPAC Name2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
SMILESCC1C(O)C2(CCC(C)N3CC2n2cc(C(N)=O)c(=O)c(OCc4ccccc4)c2C3=O)ON1Cc1ccc(F)cc1F
InChIInChI=1S/C31H32F2N4O6/c1-17-10-11-31(28(39)18(2)37(43-31)13-20-8-9-21(32)12-23(20)33)24-15-35(17)30(41)25-27(42-16-19-6-4-3-5-7-19)26(38)22(29(34)40)14-36(24)25/h3-9,12,14,17-18,24,28,39H,10-11,13,15-16H2,1-2H3,(H2,34,40)
InChIKeyCAENUFHHOMGYLB-UHFFFAOYSA-N
XLogP2.92
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide with MolForge

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Related Compounds

(1'R,4S,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-4,6'-dihydroxy-3,10'-dimethyl-5',8'-dioxospiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170168717
(1'R,5R,10'S,11'R)-2-[(2,4-difluorophenyl)methyl]-11'-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170170267
N-[(2,4-difluorophenyl)methyl]-3',4',10-trimethyl-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 169236735
(1'R,5S,10'S)-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxy-2-[(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 170170830
(1'R,5R,10'S)-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxy-2-[(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 170169274
(1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide
CID 170170259
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)-10'-methyl-3-methylsulfanyl-5',8'-dioxo-6'-phenylmethoxy-2-[(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 170170084
(1R,5'S,10S,13S)-5'-methoxy-10-methyl-5,8-dioxo-6-phenylmethoxy-1'-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,2'-pyrrolidine]-4-carboxamide
CID 174172033
(1'R,5S,10'S)-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-3-propyl-2-[(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 170169853
(1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-6'-hydroxy-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170169325
(1R,10S,13S)-3'-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-10-methyl-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 169314898

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (CID 170168616) is 2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is CC1C(O)C2(CCC(C)N3CC2n2cc(C(N)=O)c(=O)c(OCc4ccccc4)c2C3=O)ON1Cc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?
The InChIKey is CAENUFHHOMGYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O6/c1-17-10-11-31(28(39)18(2)37(43-31)13-20-8-9-21(32)12-23(20)33)24-15-35(17)30(41)25-27(42-16-19-6-4-3-5-7-19)26(38)22(29(34)40)14-36(24)25/h3-9,12,14,17-18,24,28,39H,10-11,13,15-16H2,1-2H3,(H2,34,40).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?
2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide has a molecular weight of 594.62 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10'-dimethyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is sourced from PubChem (CID 170168616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).