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

C28H33FN4O4 — CID 143528895

IUPAC(10R,15S)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCCNCCCN1C(=O)N2[C@H](c3cccc(O)c3)c3[nH]c4ccc(OC(C)F)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C28H33FN4O4/c1-4-11-30-12-6-13-32-26(35)28(3)16-22-21-15-20(37-17(2)29)9-10-23(21)31-24(22)25(33(28)27(32)36)18-7-5-8-19(34)14-18/h5,7-10,14-15,17,25,30-31,34H,4,6,11-13,16H2,1-3H3/t17?,25-,28+/m1/s1
InChIKeyFCXZQWJCYXGJOW-ZMWAJFJOSA-N
MW508.59 g/mol
LogP4.63
Rot. Bonds9

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

(10R,15S)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 143528895) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is (10R,15S)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-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)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID143528895
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name(10R,15S)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCCNCCCN1C(=O)N2[C@H](c3cccc(O)c3)c3[nH]c4ccc(OC(C)F)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C28H33FN4O4/c1-4-11-30-12-6-13-32-26(35)28(3)16-22-21-15-20(37-17(2)29)9-10-23(21)31-24(22)25(33(28)27(32)36)18-7-5-8-19(34)14-18/h5,7-10,14-15,17,25,30-31,34H,4,6,11-13,16H2,1-3H3/t17?,25-,28+/m1/s1
InChIKeyFCXZQWJCYXGJOW-ZMWAJFJOSA-N
XLogP4.63
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.63
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 (10R,15S)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-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)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 143528895) is (10R,15S)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-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)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-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)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CCCNCCCN1C(=O)N2[C@H](c3cccc(O)c3)c3[nH]c4ccc(OC(C)F)cc4c3C[C@@]2(C)C1=O.
What is the InChIKey of (10R,15S)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-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 FCXZQWJCYXGJOW-ZMWAJFJOSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-4-11-30-12-6-13-32-26(35)28(3)16-22-21-15-20(37-17(2)29)9-10-23(21)31-24(22)25(33(28)27(32)36)18-7-5-8-19(34)14-18/h5,7-10,14-15,17,25,30-31,34H,4,6,11-13,16H2,1-3H3/t17?,25-,28+/m1/s1.
What are the key properties of (10R,15S)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
(10R,15S)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-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 508.59 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-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 143528895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).