(1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide

C26H32F2N4O4 — CID 67494379

IUPAC(1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide
SMILESCC(C)CN1C[C@@H]2CCC[C@@H]2N2C(=O)C3=C(O)C(=O)C(C(=O)NCc4ccc(F)cc4F)CN3C[C@@H]12
InChIInChI=1S/C26H32F2N4O4/c1-14(2)10-30-11-16-4-3-5-20(16)32-21(30)13-31-12-18(23(33)24(34)22(31)26(32)36)25(35)29-9-15-6-7-17(27)8-19(15)28/h6-8,14,16,18,20-21,34H,3-5,9-13H2,1-2H3,(H,29,35)/t16-,18?,20-,21-/m0/s1
InChIKeyFKBNRGGIGNMMKZ-RPKRAUFMSA-N
MW502.56 g/mol
LogP2.16
Rot. Bonds5

About (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide

(1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide (PubChem CID 67494379) has the molecular formula C26H32F2N4O4 and a molecular weight of 502.56 g/mol. Its IUPAC name is (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide.

Molecular Properties

Compound Name(1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide
PubChem CID67494379
Molecular FormulaC26H32F2N4O4
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC Name(1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide
SMILESCC(C)CN1C[C@@H]2CCC[C@@H]2N2C(=O)C3=C(O)C(=O)C(C(=O)NCc4ccc(F)cc4F)CN3C[C@@H]12
InChIInChI=1S/C26H32F2N4O4/c1-14(2)10-30-11-16-4-3-5-20(16)32-21(30)13-31-12-18(23(33)24(34)22(31)26(32)36)25(35)29-9-15-6-7-17(27)8-19(15)28/h6-8,14,16,18,20-21,34H,3-5,9-13H2,1-2H3,(H,29,35)/t16-,18?,20-,21-/m0/s1
InChIKeyFKBNRGGIGNMMKZ-RPKRAUFMSA-N
XLogP2.16
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide with MolForge

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Related Compounds

(2S,10S)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-9-(2-methylpropyl)-15,18-dioxo-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 134378972
(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 130181110
(1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
CID 121334017
N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide
CID 118306484
3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783171
(2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione
CID 147660912
(3R,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-4-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 129138204
(6R)-6-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-thia-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 155306473
N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 60737551
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925
(2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide
CID 94091778
(11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide
CID 155306477

Frequently Asked Questions

What is the IUPAC name of (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide?
The IUPAC name of (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide (CID 67494379) is (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide.
What is the SMILES notation for (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide?
The canonical SMILES for (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide is CC(C)CN1C[C@@H]2CCC[C@@H]2N2C(=O)C3=C(O)C(=O)C(C(=O)NCc4ccc(F)cc4F)CN3C[C@@H]12.
What is the InChIKey of (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide?
The InChIKey is FKBNRGGIGNMMKZ-RPKRAUFMSA-N. The full InChI is InChI=1S/C26H32F2N4O4/c1-14(2)10-30-11-16-4-3-5-20(16)32-21(30)13-31-12-18(23(33)24(34)22(31)26(32)36)25(35)29-9-15-6-7-17(27)8-19(15)28/h6-8,14,16,18,20-21,34H,3-5,9-13H2,1-2H3,(H,29,35)/t16-,18?,20-,21-/m0/s1.
What are the key properties of (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide?
(1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide is sourced from PubChem (CID 67494379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).