(1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide

C26H28F3N3O4 — CID 90328492

IUPAC(1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)N[C@H](C)c3c(F)cc(F)cc3F)c1=O)C[C@H]1[C@@H]3CC[C@@H](C3)N1C2=O
InChIInChI=1S/C26H28F3N3O4/c1-3-4-7-36-24-22-26(35)32-16-6-5-14(8-16)20(32)12-31(22)11-17(23(24)33)25(34)30-13(2)21-18(28)9-15(27)10-19(21)29/h9-11,13-14,16,20H,3-8,12H2,1-2H3,(H,30,34)/t13-,14-,16+,20+/m1/s1
InChIKeyMHHNBUWXRQRIAY-NKSTXHLWSA-N
MW503.52 g/mol
LogP3.94
Rot. Bonds7

About (1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide

(1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide (PubChem CID 90328492) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is (1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound Name(1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
PubChem CID90328492
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name(1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)N[C@H](C)c3c(F)cc(F)cc3F)c1=O)C[C@H]1[C@@H]3CC[C@@H](C3)N1C2=O
InChIInChI=1S/C26H28F3N3O4/c1-3-4-7-36-24-22-26(35)32-16-6-5-14(8-16)20(32)12-31(22)11-17(23(24)33)25(34)30-13(2)21-18(28)9-15(27)10-19(21)29/h9-11,13-14,16,20H,3-8,12H2,1-2H3,(H,30,34)/t13-,14-,16+,20+/m1/s1
InChIKeyMHHNBUWXRQRIAY-NKSTXHLWSA-N
XLogP3.94
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?
The IUPAC name of (1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide (CID 90328492) is (1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide.
What is the SMILES notation for (1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?
The canonical SMILES for (1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide is CCCCOc1c2n(cc(C(=O)N[C@H](C)c3c(F)cc(F)cc3F)c1=O)C[C@H]1[C@@H]3CC[C@@H](C3)N1C2=O.
What is the InChIKey of (1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?
The InChIKey is MHHNBUWXRQRIAY-NKSTXHLWSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-3-4-7-36-24-22-26(35)32-16-6-5-14(8-16)20(32)12-31(22)11-17(23(24)33)25(34)30-13(2)21-18(28)9-15(27)10-19(21)29/h9-11,13-14,16,20H,3-8,12H2,1-2H3,(H,30,34)/t13-,14-,16+,20+/m1/s1.
What are the key properties of (1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?
(1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide has a molecular weight of 503.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 90328492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).