(3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one

C28H35FN2O4 — CID 155994215

IUPAC(3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
SMILESCN1CCCCCCCCO[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@H]2Oc2ccccc2C1=O
InChIInChI=1S/C28H35FN2O4/c1-30-16-8-4-2-3-5-9-17-34-25-19-31(27(32)18-21-12-14-22(29)15-13-21)20-26(25)35-24-11-7-6-10-23(24)28(30)33/h6-7,10-15,25-26H,2-5,8-9,16-20H2,1H3/t25-,26-/m1/s1
InChIKeyGKMINUMQZYMIBE-CLJLJLNGSA-N
MW482.60 g/mol
LogP4.47
Rot. Bonds2

About (3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one

(3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one (PubChem CID 155994215) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is (3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one.

Molecular Properties

Compound Name(3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
PubChem CID155994215
Molecular FormulaC28H35FN2O4
Molecular Weight482.60 g/mol
Exact Mass482.26
IUPAC Name(3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
SMILESCN1CCCCCCCCO[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@H]2Oc2ccccc2C1=O
InChIInChI=1S/C28H35FN2O4/c1-30-16-8-4-2-3-5-9-17-34-25-19-31(27(32)18-21-12-14-22(29)15-13-21)20-26(25)35-24-11-7-6-10-23(24)28(30)33/h6-7,10-15,25-26H,2-5,8-9,16-20H2,1H3/t25-,26-/m1/s1
InChIKeyGKMINUMQZYMIBE-CLJLJLNGSA-N
XLogP4.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one with MolForge

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Related Compounds

(3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 133079049
(3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 155994185
(3R,7R)-17-methyl-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 155994221
(3R,7R)-17-methyl-5-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 155994189
(3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 133080326
(3R,7R)-17-ethyl-5-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 133079054
(3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 155994548
(3S,8R)-9-(cyclohexanecarbonyl)-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133077967
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082521
1-[2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119547
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121972
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121974

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
The IUPAC name of (3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one (CID 155994215) is (3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one.
What is the SMILES notation for (3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
The canonical SMILES for (3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one is CN1CCCCCCCCO[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
The InChIKey is GKMINUMQZYMIBE-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H35FN2O4/c1-30-16-8-4-2-3-5-9-17-34-25-19-31(27(32)18-21-12-14-22(29)15-13-21)20-26(25)35-24-11-7-6-10-23(24)28(30)33/h6-7,10-15,25-26H,2-5,8-9,16-20H2,1H3/t25-,26-/m1/s1.
What are the key properties of (3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
(3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one has a molecular weight of 482.60 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one is sourced from PubChem (CID 155994215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).