(3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide

C24H24FN3O4 — CID 23777029

IUPAC(3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C24H24FN3O4/c25-16-7-3-14(4-8-16)13-26-22(30)18-12-20-23(31)27-11-1-2-19(27)24(32)28(20)21(18)15-5-9-17(29)10-6-15/h3-10,18-21,29H,1-2,11-13H2,(H,26,30)/t18-,19-,20-,21-/m0/s1
InChIKeyUAGRCUBXCLLEBX-TUFLPTIASA-N
MW437.47 g/mol
LogP2.11
Rot. Bonds4

About (3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide

(3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide (PubChem CID 23777029) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is (3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide.

Molecular Properties

Compound Name(3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
PubChem CID23777029
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name(3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C24H24FN3O4/c25-16-7-3-14(4-8-16)13-26-22(30)18-12-20-23(31)27-11-1-2-19(27)24(32)28(20)21(18)15-5-9-17(29)10-6-15/h3-10,18-21,29H,1-2,11-13H2,(H,26,30)/t18-,19-,20-,21-/m0/s1
InChIKeyUAGRCUBXCLLEBX-TUFLPTIASA-N
XLogP2.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
The IUPAC name of (3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide (CID 23777029) is (3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide.
What is the SMILES notation for (3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
The canonical SMILES for (3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide is O=C(NCc1ccc(F)cc1)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1ccc(O)cc1.
What is the InChIKey of (3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
The InChIKey is UAGRCUBXCLLEBX-TUFLPTIASA-N. The full InChI is InChI=1S/C24H24FN3O4/c25-16-7-3-14(4-8-16)13-26-22(30)18-12-20-23(31)27-11-1-2-19(27)24(32)28(20)21(18)15-5-9-17(29)10-6-15/h3-10,18-21,29H,1-2,11-13H2,(H,26,30)/t18-,19-,20-,21-/m0/s1.
What are the key properties of (3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
(3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide has a molecular weight of 437.47 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide is sourced from PubChem (CID 23777029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).