(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid

C27H21FN2O6 — CID 58426767

IUPAC(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid
SMILESCC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)O)O3
InChIInChI=1S/C27H21FN2O6/c1-15(31)21-25(35-14-17-5-3-2-4-6-17)22-23-24(36-20(27(33)34)13-30(23)26(21)32)18(12-29-22)11-16-7-9-19(28)10-8-16/h2-10,12,20H,11,13-14H2,1H3,(H,33,34)/t20-/m1/s1
InChIKeyWKYVAHLRLRXRPK-HXUWFJFHSA-N
MW488.47 g/mol
LogP3.75
Rot. Bonds7

About (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid

(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid (PubChem CID 58426767) has the molecular formula C27H21FN2O6 and a molecular weight of 488.47 g/mol. Its IUPAC name is (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid
PubChem CID58426767
Molecular FormulaC27H21FN2O6
Molecular Weight488.47 g/mol
Exact Mass488.14
IUPAC Name(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid
SMILESCC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)O)O3
InChIInChI=1S/C27H21FN2O6/c1-15(31)21-25(35-14-17-5-3-2-4-6-17)22-23-24(36-20(27(33)34)13-30(23)26(21)32)18(12-29-22)11-16-7-9-19(28)10-8-16/h2-10,12,20H,11,13-14H2,1H3,(H,33,34)/t20-/m1/s1
InChIKeyWKYVAHLRLRXRPK-HXUWFJFHSA-N
XLogP3.75
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid?
The IUPAC name of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid (CID 58426767) is (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid.
What is the SMILES notation for (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid?
The canonical SMILES for (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid is CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)O)O3.
What is the InChIKey of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid?
The InChIKey is WKYVAHLRLRXRPK-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H21FN2O6/c1-15(31)21-25(35-14-17-5-3-2-4-6-17)22-23-24(36-20(27(33)34)13-30(23)26(21)32)18(12-29-22)11-16-7-9-19(28)10-8-16/h2-10,12,20H,11,13-14H2,1H3,(H,33,34)/t20-/m1/s1.
What are the key properties of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid?
(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid has a molecular weight of 488.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid is sourced from PubChem (CID 58426767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).