N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide

C35H28FN3O6S — CID 4295647

IUPACN-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cccc2ccccc12
InChIInChI=1S/C35H28FN3O6S/c36-29-15-14-25(22-31(29)46(43,44)37-18-20-45-21-19-37)33(40)38(30-13-5-7-23-6-1-2-10-26(23)30)16-17-39-34(41)27-11-3-8-24-9-4-12-28(32(24)27)35(39)42/h1-15,22H,16-21H2
InChIKeyQXKOCBTWNNTYRT-UHFFFAOYSA-N
MW637.69 g/mol
LogP5.10
Rot. Bonds7

About N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide (PubChem CID 4295647) has the molecular formula C35H28FN3O6S and a molecular weight of 637.69 g/mol. Its IUPAC name is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide
PubChem CID4295647
Molecular FormulaC35H28FN3O6S
Molecular Weight637.69 g/mol
Exact Mass637.17
IUPAC NameN-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cccc2ccccc12
InChIInChI=1S/C35H28FN3O6S/c36-29-15-14-25(22-31(29)46(43,44)37-18-20-45-21-19-37)33(40)38(30-13-5-7-23-6-1-2-10-26(23)30)16-17-39-34(41)27-11-3-8-24-9-4-12-28(32(24)27)35(39)42/h1-15,22H,16-21H2
InChIKeyQXKOCBTWNNTYRT-UHFFFAOYSA-N
XLogP5.10
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide
CID 4036484
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
N-benzyl-N-butan-2-yl-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 18190315
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-2-naphthalen-1-ylacetamide
CID 18158882
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide
CID 4222452
4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-2-ylbenzamide
CID 3900214
N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 9303699
14-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
CID 2314237
4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide
CID 3617340
N-(2,6-diethylphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2161635
4-fluoro-N-(2-methoxyethyl)-N-(2-methylpropyl)-3-morpholin-4-ylsulfonylbenzamide
CID 55589792
N-[2,6-di(propan-2-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2669419

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide?
The IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide (CID 4295647) is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide.
What is the SMILES notation for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide?
The canonical SMILES for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide is O=C1c2cccc3cccc(c23)C(=O)N1CCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cccc2ccccc12.
What is the InChIKey of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide?
The InChIKey is QXKOCBTWNNTYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FN3O6S/c36-29-15-14-25(22-31(29)46(43,44)37-18-20-45-21-19-37)33(40)38(30-13-5-7-23-6-1-2-10-26(23)30)16-17-39-34(41)27-11-3-8-24-9-4-12-28(32(24)27)35(39)42/h1-15,22H,16-21H2.
What are the key properties of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide?
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide has a molecular weight of 637.69 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-1-ylbenzamide is sourced from PubChem (CID 4295647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).