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

C27H30F2N4O4 — CID 68937411

IUPAC4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC(C)CNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3CC2(C)C1=O
InChIInChI=1S/C27H30F2N4O4/c1-15(2)14-30-9-10-32-24(35)27(3)13-20-19-12-18(37-25(28)29)7-8-21(19)31-22(20)23(33(27)26(32)36)16-5-4-6-17(34)11-16/h4-8,11-12,15,23,25,30-31,34H,9-10,13-14H2,1-3H3
InChIKeyDIBDXTVMVKDSBB-UHFFFAOYSA-N
MW512.56 g/mol
LogP4.39
Rot. Bonds8

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

4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68937411) has the molecular formula C27H30F2N4O4 and a molecular weight of 512.56 g/mol. Its IUPAC name is 4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-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 Name4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68937411
Molecular FormulaC27H30F2N4O4
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Name4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC(C)CNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3CC2(C)C1=O
InChIInChI=1S/C27H30F2N4O4/c1-15(2)14-30-9-10-32-24(35)27(3)13-20-19-12-18(37-25(28)29)7-8-21(19)31-22(20)23(33(27)26(32)36)16-5-4-6-17(34)11-16/h4-8,11-12,15,23,25,30-31,34H,9-10,13-14H2,1-3H3
InChIKeyDIBDXTVMVKDSBB-UHFFFAOYSA-N
XLogP4.39
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-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 4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68937411) is 4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-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 4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-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 4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CC(C)CNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3CC2(C)C1=O.
What is the InChIKey of 4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-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 DIBDXTVMVKDSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O4/c1-15(2)14-30-9-10-32-24(35)27(3)13-20-19-12-18(37-25(28)29)7-8-21(19)31-22(20)23(33(27)26(32)36)16-5-4-6-17(34)11-16/h4-8,11-12,15,23,25,30-31,34H,9-10,13-14H2,1-3H3.
What are the key properties of 4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-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 512.56 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-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 68937411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).