(15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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

C26H28F2N4O5 — CID 143528837

IUPAC(15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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(CCO)CCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C26H28F2N4O5/c1-26-14-19-18-13-17(37-24(27)28)6-7-20(18)29-21(19)22(15-4-3-5-16(34)12-15)32(26)25(36)31(23(26)35)9-8-30(2)10-11-33/h3-7,12-13,22,24,29,33-34H,8-11,14H2,1-2H3/t22?,26-/m0/s1
InChIKeyMNKUGGKMHABGHR-XGCAABAXSA-N
MW514.53 g/mol
LogP3.07
Rot. Bonds8

About (15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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

(15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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 143528837) has the molecular formula C26H28F2N4O5 and a molecular weight of 514.53 g/mol. Its IUPAC name is (15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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(15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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 CID143528837
Molecular FormulaC26H28F2N4O5
Molecular Weight514.53 g/mol
Exact Mass514.20
IUPAC Name(15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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(CCO)CCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C26H28F2N4O5/c1-26-14-19-18-13-17(37-24(27)28)6-7-20(18)29-21(19)22(15-4-3-5-16(34)12-15)32(26)25(36)31(23(26)35)9-8-30(2)10-11-33/h3-7,12-13,22,24,29,33-34H,8-11,14H2,1-2H3/t22?,26-/m0/s1
InChIKeyMNKUGGKMHABGHR-XGCAABAXSA-N
XLogP3.07
TPSA109.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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 (15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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 (15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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 143528837) is (15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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 (15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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 (15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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(CCO)CCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3C[C@@]2(C)C1=O.
What is the InChIKey of (15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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 MNKUGGKMHABGHR-XGCAABAXSA-N. The full InChI is InChI=1S/C26H28F2N4O5/c1-26-14-19-18-13-17(37-24(27)28)6-7-20(18)29-21(19)22(15-4-3-5-16(34)12-15)32(26)25(36)31(23(26)35)9-8-30(2)10-11-33/h3-7,12-13,22,24,29,33-34H,8-11,14H2,1-2H3/t22?,26-/m0/s1.
What are the key properties of (15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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?
(15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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 514.53 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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 143528837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).