2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide

C26H28FN5O4 — CID 143310881

IUPAC2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)c1c[nH]c2nc3c(cc12)C(=O)N1C(O3)[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C26H28FN5O4/c1-13(2)29-23(34)21(33)20-10-28-22-18(20)9-19-24(30-22)36-26-15(4)31(11-14(3)32(26)25(19)35)12-16-5-7-17(27)8-6-16/h5-10,13-15,26H,11-12H2,1-4H3,(H,28,30)(H,29,34)/t14-,15+,26?/m1/s1
InChIKeyKMMMRNKXRXLOAN-IRFXHACHSA-N
MW493.54 g/mol
LogP2.86
Rot. Bonds5

About 2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide

2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide (PubChem CID 143310881) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide
PubChem CID143310881
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)c1c[nH]c2nc3c(cc12)C(=O)N1C(O3)[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C26H28FN5O4/c1-13(2)29-23(34)21(33)20-10-28-22-18(20)9-19-24(30-22)36-26-15(4)31(11-14(3)32(26)25(19)35)12-16-5-7-17(27)8-6-16/h5-10,13-15,26H,11-12H2,1-4H3,(H,28,30)(H,29,34)/t14-,15+,26?/m1/s1
InChIKeyKMMMRNKXRXLOAN-IRFXHACHSA-N
XLogP2.86
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide (CID 143310881) is 2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide is CC(C)NC(=O)C(=O)c1c[nH]c2nc3c(cc12)C(=O)N1C(O3)[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide?
The InChIKey is KMMMRNKXRXLOAN-IRFXHACHSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-13(2)29-23(34)21(33)20-10-28-22-18(20)9-19-24(30-22)36-26-15(4)31(11-14(3)32(26)25(19)35)12-16-5-7-17(27)8-6-16/h5-10,13-15,26H,11-12H2,1-4H3,(H,28,30)(H,29,34)/t14-,15+,26?/m1/s1.
What are the key properties of 2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide?
2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide has a molecular weight of 493.54 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxo-N-propan-2-ylacetamide is sourced from PubChem (CID 143310881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).