1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C27H27F2N3O2S — CID 93003780

IUPAC1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESO=C(CN1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F2N3O2S/c28-21-7-5-19(6-8-21)27(34)31-12-2-11-30(14-15-31)25(33)18-32-13-9-24-23(10-16-35-24)26(32)20-3-1-4-22(29)17-20/h1,3-8,10,16-17,26H,2,9,11-15,18H2/t26-/m1/s1
InChIKeyZQIQNBHQZRFFJK-AREMUKBSSA-N
MW495.60 g/mol
LogP4.35
Rot. Bonds4

About 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93003780) has the molecular formula C27H27F2N3O2S and a molecular weight of 495.60 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID93003780
Molecular FormulaC27H27F2N3O2S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESO=C(CN1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F2N3O2S/c28-21-7-5-19(6-8-21)27(34)31-12-2-11-30(14-15-31)25(33)18-32-13-9-24-23(10-16-35-24)26(32)20-3-1-4-22(29)17-20/h1,3-8,10,16-17,26H,2,9,11-15,18H2/t26-/m1/s1
InChIKeyZQIQNBHQZRFFJK-AREMUKBSSA-N
XLogP4.35
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003781
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 46074929
2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 93003804
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 42873415
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
CID 46168012
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074870
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 46074944
N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
CID 46074976
N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
CID 93003875
2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
CID 93003765
1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008196
1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93003780) is 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is O=C(CN1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is ZQIQNBHQZRFFJK-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27F2N3O2S/c28-21-7-5-19(6-8-21)27(34)31-12-2-11-30(14-15-31)25(33)18-32-13-9-24-23(10-16-35-24)26(32)20-3-1-4-22(29)17-20/h1,3-8,10,16-17,26H,2,9,11-15,18H2/t26-/m1/s1.
What are the key properties of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 495.60 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93003780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).