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

C30H33FN4O4 — CID 143528756

IUPAC(15S)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC(F)Oc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCCN2CC=CC2)C(=O)N1C3Cc1cccc(O)c1
InChIInChI=1S/C30H33FN4O4/c1-19(31)39-22-9-10-25-23(17-22)24-18-30(2)28(37)34(14-6-13-33-11-3-4-12-33)29(38)35(30)26(27(24)32-25)16-20-7-5-8-21(36)15-20/h3-5,7-10,15,17,19,26,32,36H,6,11-14,16,18H2,1-2H3/t19?,26?,30-/m0/s1
InChIKeyJDZKGLRQJFSQFE-RLNJVETLSA-N
MW532.62 g/mol
LogP4.69
Rot. Bonds8

About (15S)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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 143528756) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is (15S)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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 CID143528756
Molecular FormulaC30H33FN4O4
Molecular Weight532.62 g/mol
Exact Mass532.25
IUPAC Name(15S)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC(F)Oc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCCN2CC=CC2)C(=O)N1C3Cc1cccc(O)c1
InChIInChI=1S/C30H33FN4O4/c1-19(31)39-22-9-10-25-23(17-22)24-18-30(2)28(37)34(14-6-13-33-11-3-4-12-33)29(38)35(30)26(27(24)32-25)16-20-7-5-8-21(36)15-20/h3-5,7-10,15,17,19,26,32,36H,6,11-14,16,18H2,1-2H3/t19?,26?,30-/m0/s1
InChIKeyJDZKGLRQJFSQFE-RLNJVETLSA-N
XLogP4.69
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.69
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (15S)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (15S)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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 143528756) is (15S)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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 CC(F)Oc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCCN2CC=CC2)C(=O)N1C3Cc1cccc(O)c1.
What is the InChIKey of (15S)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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 JDZKGLRQJFSQFE-RLNJVETLSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-19(31)39-22-9-10-25-23(17-22)24-18-30(2)28(37)34(14-6-13-33-11-3-4-12-33)29(38)35(30)26(27(24)32-25)16-20-7-5-8-21(36)15-20/h3-5,7-10,15,17,19,26,32,36H,6,11-14,16,18H2,1-2H3/t19?,26?,30-/m0/s1.
What are the key properties of (15S)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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 532.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-4-(1-fluoroethoxy)-10-[(3-hydroxyphenyl)methyl]-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 143528756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).