(2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C29H26FN3O3 — CID 40872511

IUPAC(2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N12
InChIInChI=1S/C29H26FN3O3/c1-2-36-25-10-6-4-8-21(25)28-27-22(20-7-3-5-9-23(20)31-27)15-24-29(35)32(17-26(34)33(24)28)16-18-11-13-19(30)14-12-18/h3-14,24,28,31H,2,15-17H2,1H3/t24-,28+/m0/s1
InChIKeyUIDYWNZFXXTIGB-RBJSKKJNSA-N
MW483.54 g/mol
LogP4.59
Rot. Bonds5

About (2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 40872511) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is (2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID40872511
Molecular FormulaC29H26FN3O3
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC Name(2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N12
InChIInChI=1S/C29H26FN3O3/c1-2-36-25-10-6-4-8-21(25)28-27-22(20-7-3-5-9-23(20)31-27)15-24-29(35)32(17-26(34)33(24)28)16-18-11-13-19(30)14-12-18/h3-14,24,28,31H,2,15-17H2,1H3/t24-,28+/m0/s1
InChIKeyUIDYWNZFXXTIGB-RBJSKKJNSA-N
XLogP4.59
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyphenyl)-6-[2-(4-fluorophenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 5096305
2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3756624
2-(2-ethoxyphenyl)-6-(2-morpholin-4-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3844894
(2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 46193491
6-benzyl-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3726495
6-[2-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3507344
2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3555349
6-hexyl-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4302701
(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568141
2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3662327
(8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44667790
2-(2-methylphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3733526

Frequently Asked Questions

What is the IUPAC name of (2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 40872511) is (2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N12.
What is the InChIKey of (2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is UIDYWNZFXXTIGB-RBJSKKJNSA-N. The full InChI is InChI=1S/C29H26FN3O3/c1-2-36-25-10-6-4-8-21(25)28-27-22(20-7-3-5-9-23(20)31-27)15-24-29(35)32(17-26(34)33(24)28)16-18-11-13-19(30)14-12-18/h3-14,24,28,31H,2,15-17H2,1H3/t24-,28+/m0/s1.
What are the key properties of (2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 483.54 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 40872511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).