(10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide

C26H31F2N3O4 — CID 90362427

IUPAC(10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1CCCC[C@@H](C)N1C2=O
InChIInChI=1S/C26H31F2N3O4/c1-3-4-11-35-24-22-26(34)31-16(2)7-5-6-8-19(31)14-30(22)15-20(23(24)32)25(33)29-13-17-9-10-18(27)12-21(17)28/h9-10,12,15-16,19H,3-8,11,13-14H2,1-2H3,(H,29,33)/t16-,19+/m1/s1
InChIKeyUZSBSHIXBWIRCG-APWZRJJASA-N
MW487.55 g/mol
LogP4.02
Rot. Bonds7

About (10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide

(10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide (PubChem CID 90362427) has the molecular formula C26H31F2N3O4 and a molecular weight of 487.55 g/mol. Its IUPAC name is (10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide.

Molecular Properties

Compound Name(10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
PubChem CID90362427
Molecular FormulaC26H31F2N3O4
Molecular Weight487.55 g/mol
Exact Mass487.23
IUPAC Name(10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1CCCC[C@@H](C)N1C2=O
InChIInChI=1S/C26H31F2N3O4/c1-3-4-11-35-24-22-26(34)31-16(2)7-5-6-8-19(31)14-30(22)15-20(23(24)32)25(33)29-13-17-9-10-18(27)12-21(17)28/h9-10,12,15-16,19H,3-8,11,13-14H2,1-2H3,(H,29,33)/t16-,19+/m1/s1
InChIKeyUZSBSHIXBWIRCG-APWZRJJASA-N
XLogP4.02
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide?
The IUPAC name of (10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide (CID 90362427) is (10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide.
What is the SMILES notation for (10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide?
The canonical SMILES for (10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1CCCC[C@@H](C)N1C2=O.
What is the InChIKey of (10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide?
The InChIKey is UZSBSHIXBWIRCG-APWZRJJASA-N. The full InChI is InChI=1S/C26H31F2N3O4/c1-3-4-11-35-24-22-26(34)31-16(2)7-5-6-8-19(31)14-30(22)15-20(23(24)32)25(33)29-13-17-9-10-18(27)12-21(17)28/h9-10,12,15-16,19H,3-8,11,13-14H2,1-2H3,(H,29,33)/t16-,19+/m1/s1.
What are the key properties of (10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide?
(10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-4-butoxy-N-[(2,4-difluorophenyl)methyl]-15-methyl-2,5-dioxo-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide is sourced from PubChem (CID 90362427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).