(6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C29H25F2N3O5 — CID 122600908

IUPAC(6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5c(c4)OC(F)(F)O5)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H25F2N3O5/c1-37-22-8-9-23-20(13-22)14-24(32-23)28(36)33-16-21(11-18-5-3-2-4-6-18)34(27(35)17-33)15-19-7-10-25-26(12-19)39-29(30,31)38-25/h2-10,12-14,21,32H,11,15-17H2,1H3/t21-/m0/s1
InChIKeyPTIVATQXLGXBRM-NRFANRHFSA-N
MW533.53 g/mol
LogP4.59
Rot. Bonds6

About (6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600908) has the molecular formula C29H25F2N3O5 and a molecular weight of 533.53 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600908
Molecular FormulaC29H25F2N3O5
Molecular Weight533.53 g/mol
Exact Mass533.18
IUPAC Name(6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5c(c4)OC(F)(F)O5)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H25F2N3O5/c1-37-22-8-9-23-20(13-22)14-24(32-23)28(36)33-16-21(11-18-5-3-2-4-6-18)34(27(35)17-33)15-19-7-10-25-26(12-19)39-29(30,31)38-25/h2-10,12-14,21,32H,11,15-17H2,1H3/t21-/m0/s1
InChIKeyPTIVATQXLGXBRM-NRFANRHFSA-N
XLogP4.59
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

Tadalafil
CID 110635
Asp-9521
CID 25210792
2,3,4,9-Tetrahydro-6-methoxy-1H-pyrido(3,4-b)indol-1-one
CID 87372
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
Piperazine, 1-((5-methoxyindol-2-yl)carbonyl)-4-methyl-
CID 206876
Nortadalafil
CID 9820973
Aminotadalafil
CID 10178467
Tadalafil, (6R,12aS)-
CID 9821704
(5-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)(morpholino)methanone
CID 11717680
azepan-1-yl(5-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)methanone
CID 44184899
(1R,13S)-11-(5-methoxy-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
CID 44304174
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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600908) is (6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5c(c4)OC(F)(F)O5)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is PTIVATQXLGXBRM-NRFANRHFSA-N. The full InChI is InChI=1S/C29H25F2N3O5/c1-37-22-8-9-23-20(13-22)14-24(32-23)28(36)33-16-21(11-18-5-3-2-4-6-18)34(27(35)17-33)15-19-7-10-25-26(12-19)39-29(30,31)38-25/h2-10,12-14,21,32H,11,15-17H2,1H3/t21-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 533.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).