(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

C23H21FN2O5 — CID 58426776

IUPAC(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESCCC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)CC)O3
InChIInChI=1S/C23H21FN2O5/c1-3-15(27)17-11-26-20-19(21(29)18(23(26)30)16(28)4-2)25-10-13(22(20)31-17)9-12-5-7-14(24)8-6-12/h5-8,10,17,29H,3-4,9,11H2,1-2H3/t17-/m1/s1
InChIKeyFCJSEIGUUKAVJZ-QGZVFWFLSA-N
MW424.43 g/mol
LogP3.16
Rot. Bonds6

About (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (PubChem CID 58426776) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.

Molecular Properties

Compound Name(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
PubChem CID58426776
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Name(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESCCC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)CC)O3
InChIInChI=1S/C23H21FN2O5/c1-3-15(27)17-11-26-20-19(21(29)18(23(26)30)16(28)4-2)25-10-13(22(20)31-17)9-12-5-7-14(24)8-6-12/h5-8,10,17,29H,3-4,9,11H2,1-2H3/t17-/m1/s1
InChIKeyFCJSEIGUUKAVJZ-QGZVFWFLSA-N
XLogP3.16
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The IUPAC name of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (CID 58426776) is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.
What is the SMILES notation for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The canonical SMILES for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is CCC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)CC)O3.
What is the InChIKey of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The InChIKey is FCJSEIGUUKAVJZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-3-15(27)17-11-26-20-19(21(29)18(23(26)30)16(28)4-2)25-10-13(22(20)31-17)9-12-5-7-14(24)8-6-12/h5-8,10,17,29H,3-4,9,11H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one has a molecular weight of 424.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3,11-di(propanoyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is sourced from PubChem (CID 58426776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).