(10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C28H30F2N4O4 — CID 68939885

IUPAC(10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCN(CCCN1C(=O)N2[C@H](c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3C[C@@]2(C)C1=O)C1CC1
InChIInChI=1S/C28H30F2N4O4/c1-28-15-21-20-14-19(38-26(29)30)9-10-22(20)31-23(21)24(16-5-3-6-18(35)13-16)34(28)27(37)33(25(28)36)12-4-11-32(2)17-7-8-17/h3,5-6,9-10,13-14,17,24,26,31,35H,4,7-8,11-12,15H2,1-2H3/t24-,28+/m1/s1
InChIKeyYPXGQBIRJCWLKC-YWEHKCAJSA-N
MW524.57 g/mol
LogP4.63
Rot. Bonds8

About (10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

(10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68939885) has the molecular formula C28H30F2N4O4 and a molecular weight of 524.57 g/mol. Its IUPAC name is (10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68939885
Molecular FormulaC28H30F2N4O4
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC Name(10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCN(CCCN1C(=O)N2[C@H](c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3C[C@@]2(C)C1=O)C1CC1
InChIInChI=1S/C28H30F2N4O4/c1-28-15-21-20-14-19(38-26(29)30)9-10-22(20)31-23(21)24(16-5-3-6-18(35)13-16)34(28)27(37)33(25(28)36)12-4-11-32(2)17-7-8-17/h3,5-6,9-10,13-14,17,24,26,31,35H,4,7-8,11-12,15H2,1-2H3/t24-,28+/m1/s1
InChIKeyYPXGQBIRJCWLKC-YWEHKCAJSA-N
XLogP4.63
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of (10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68939885) is (10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for (10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for (10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CN(CCCN1C(=O)N2[C@H](c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3C[C@@]2(C)C1=O)C1CC1.
What is the InChIKey of (10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is YPXGQBIRJCWLKC-YWEHKCAJSA-N. The full InChI is InChI=1S/C28H30F2N4O4/c1-28-15-21-20-14-19(38-26(29)30)9-10-22(20)31-23(21)24(16-5-3-6-18(35)13-16)34(28)27(37)33(25(28)36)12-4-11-32(2)17-7-8-17/h3,5-6,9-10,13-14,17,24,26,31,35H,4,7-8,11-12,15H2,1-2H3/t24-,28+/m1/s1.
What are the key properties of (10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
(10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 524.57 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68939885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).