(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C32H29FN4O4 — CID 54581432

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4cc(F)ccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C32H29FN4O4/c33-21-7-8-23-24-14-26-32(39)36(22-10-11-35(16-22)15-19-4-2-1-3-5-19)17-29(38)37(26)31(30(24)34-25(23)13-21)20-6-9-27-28(12-20)41-18-40-27/h1-9,12-13,22,26,31,34H,10-11,14-18H2/t22-,26-,31-/m1/s1
InChIKeySBLAOOULRIXRFC-PCFFTZKOSA-N
MW552.61 g/mol
LogP4.00
Rot. Bonds4

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 54581432) has the molecular formula C32H29FN4O4 and a molecular weight of 552.61 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-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,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID54581432
Molecular FormulaC32H29FN4O4
Molecular Weight552.61 g/mol
Exact Mass552.22
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4cc(F)ccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C32H29FN4O4/c33-21-7-8-23-24-14-26-32(39)36(22-10-11-35(16-22)15-19-4-2-1-3-5-19)17-29(38)37(26)31(30(24)34-25(23)13-21)20-6-9-27-28(12-20)41-18-40-27/h1-9,12-13,22,26,31,34H,10-11,14-18H2/t22-,26-,31-/m1/s1
InChIKeySBLAOOULRIXRFC-PCFFTZKOSA-N
XLogP4.00
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Related Compounds

Tadalafil
CID 110635
Fumitremorgin C
CID 403923
2-(1,3-Benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4687521
Nortadalafil
CID 9820973
Aminotadalafil
CID 10178467
Tadalafil, (6R,12aS)-
CID 9821704
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 56955086
tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 56955192
(1S)-20-methoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
CID 76071739
N-Butyl nortadalafil
CID 11059087
12alpha-Fumitremorgin C
CID 14105029
Isa-2011B
CID 49853637

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-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,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 54581432) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-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,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-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,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@H]2Cc3c([nH]c4cc(F)ccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is SBLAOOULRIXRFC-PCFFTZKOSA-N. The full InChI is InChI=1S/C32H29FN4O4/c33-21-7-8-23-24-14-26-32(39)36(22-10-11-35(16-22)15-19-4-2-1-3-5-19)17-29(38)37(26)31(30(24)34-25(23)13-21)20-6-9-27-28(12-20)41-18-40-27/h1-9,12-13,22,26,31,34H,10-11,14-18H2/t22-,26-,31-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-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 552.61 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-14-fluoro-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 54581432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).