[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone

C22H26FN3O3S — CID 87029983

IUPAC[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
SMILESCC1Cc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H26FN3O3S/c1-16-14-18-15-17(4-9-21(18)26(16)30(2,28)29)22(27)25-11-3-10-24(12-13-25)20-7-5-19(23)6-8-20/h4-9,15-16H,3,10-14H2,1-2H3
InChIKeyWBMOWWCTLVSLSS-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.89
Rot. Bonds3

About [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone

[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone (PubChem CID 87029983) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
PubChem CID87029983
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
SMILESCC1Cc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H26FN3O3S/c1-16-14-18-15-17(4-9-21(18)26(16)30(2,28)29)22(27)25-11-3-10-24(12-13-25)20-7-5-19(23)6-8-20/h4-9,15-16H,3,10-14H2,1-2H3
InChIKeyWBMOWWCTLVSLSS-UHFFFAOYSA-N
XLogP2.89
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207276
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207273
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 46522258
azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9036686
azocan-1-yl-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51200417
[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92671247
[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 97306411
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 25379677
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 43050318
[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586978
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9271143
[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92671043

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone (CID 87029983) is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone is CC1Cc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2N1S(C)(=O)=O.
What is the InChIKey of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The InChIKey is WBMOWWCTLVSLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-16-14-18-15-17(4-9-21(18)26(16)30(2,28)29)22(27)25-11-3-10-24(12-13-25)20-7-5-19(23)6-8-20/h4-9,15-16H,3,10-14H2,1-2H3.
What are the key properties of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone has a molecular weight of 431.53 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone is sourced from PubChem (CID 87029983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).