5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone

C25H23FN2O4S — CID 3620795

IUPAC5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C25H23FN2O4S/c26-21-12-11-20(17-24(21)33(30,31)27-13-15-32-16-14-27)25(29)28-22-7-3-1-5-18(22)9-10-19-6-2-4-8-23(19)28/h1-8,11-12,17H,9-10,13-16H2
InChIKeyHKBFEDDIPZXCMR-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.92
Rot. Bonds3

About 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone

5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 3620795) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID3620795
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC Name5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C25H23FN2O4S/c26-21-12-11-20(17-24(21)33(30,31)27-13-15-32-16-14-27)25(29)28-22-7-3-1-5-18(22)9-10-19-6-2-4-8-23(19)28/h1-8,11-12,17H,9-10,13-16H2
InChIKeyHKBFEDDIPZXCMR-UHFFFAOYSA-N
XLogP3.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroindol-1-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
CID 2334784
azepan-1-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
CID 7964090
2,3-dihydroindol-1-yl-(4-fluoro-3-piperidin-1-ylsulfonylphenyl)methanone
CID 26681076
N-[4-(2,3-dihydroindol-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55731562
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24983009
N'-(4-tert-butylbenzoyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzohydrazide
CID 24634964
2,3-dihydroindol-1-yl-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone
CID 2531136
4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-2-ylbenzamide
CID 3900214
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
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 43031541

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone (CID 3620795) is 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone is O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is HKBFEDDIPZXCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c26-21-12-11-20(17-24(21)33(30,31)27-13-15-32-16-14-27)25(29)28-22-7-3-1-5-18(22)9-10-19-6-2-4-8-23(19)28/h1-8,11-12,17H,9-10,13-16H2.
What are the key properties of 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone?
5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 466.53 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 3620795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).