4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H19FN2O4S — CID 23996789

IUPAC4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2cccs2)c1
InChIInChI=1S/C22H19FN2O4S/c1-28-15-8-13(9-16(11-15)29-2)22(27)25-12-20(26)24-18-6-5-14(23)10-17(18)21(25)19-4-3-7-30-19/h3-11,21H,12H2,1-2H3,(H,24,26)
InChIKeyQRTBQPWXINZHRN-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.09
Rot. Bonds4

About 4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 23996789) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID23996789
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2cccs2)c1
InChIInChI=1S/C22H19FN2O4S/c1-28-15-8-13(9-16(11-15)29-2)22(27)25-12-20(26)24-18-6-5-14(23)10-17(18)21(25)19-4-3-7-30-19/h3-11,21H,12H2,1-2H3,(H,24,26)
InChIKeyQRTBQPWXINZHRN-UHFFFAOYSA-N
XLogP4.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160154
7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23988546
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160121
7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23771113
7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23828565
4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23931694
7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23908558
(5R)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2046166
(5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2046169
4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 43949921
7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23933576
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 23996789) is 4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2cccs2)c1.
What is the InChIKey of 4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is QRTBQPWXINZHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-28-15-8-13(9-16(11-15)29-2)22(27)25-12-20(26)24-18-6-5-14(23)10-17(18)21(25)19-4-3-7-30-19/h3-11,21H,12H2,1-2H3,(H,24,26).
What are the key properties of 4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 426.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23996789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).