3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

C20H21FN4O2S — CID 87030109

IUPAC3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=C(CCn1cnc2sccc2c1=O)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN4O2S/c21-15-2-4-16(5-3-15)23-8-1-9-24(12-11-23)18(26)6-10-25-14-22-19-17(20(25)27)7-13-28-19/h2-5,7,13-14H,1,6,8-12H2
InChIKeyDQZZZYZHTISBFG-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.73
Rot. Bonds4

About 3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 87030109) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID87030109
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=C(CCn1cnc2sccc2c1=O)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN4O2S/c21-15-2-4-16(5-3-15)23-8-1-9-24(12-11-23)18(26)6-10-25-14-22-19-17(20(25)27)7-13-28-19/h2-5,7,13-14H,1,6,8-12H2
InChIKeyDQZZZYZHTISBFG-UHFFFAOYSA-N
XLogP2.73
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(3-oxo-3-piperazin-1-ylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 62047764
3-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 36514515
3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 38601896
3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 56811674
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29493828
1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxamide
CID 51075685
3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 27687434
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 55486391
3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 39581221
methyl 1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-4-carboxylate
CID 51328494
(3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120952626
3-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119546689

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (CID 87030109) is 3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is O=C(CCn1cnc2sccc2c1=O)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DQZZZYZHTISBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c21-15-2-4-16(5-3-15)23-8-1-9-24(12-11-23)18(26)6-10-25-14-22-19-17(20(25)27)7-13-28-19/h2-5,7,13-14H,1,6,8-12H2.
What are the key properties of 3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 400.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 87030109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).