(4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone

C20H21FN2O5S — CID 90630171

IUPAC(4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCSC(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21FN2O5S/c1-27-17-11-14(16(23(25)26)12-18(17)28-2)20(24)22-8-7-19(29-10-9-22)13-5-3-4-6-15(13)21/h3-6,11-12,19H,7-10H2,1-2H3
InChIKeyAYXKNRDFNIBTOA-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.07
Rot. Bonds5

About (4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone

(4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90630171) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90630171
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCSC(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21FN2O5S/c1-27-17-11-14(16(23(25)26)12-18(17)28-2)20(24)22-8-7-19(29-10-9-22)13-5-3-4-6-15(13)21/h3-6,11-12,19H,7-10H2,1-2H3
InChIKeyAYXKNRDFNIBTOA-UHFFFAOYSA-N
XLogP4.07
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 90630052
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone
CID 90630129
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99878670
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
(5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632699

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone (CID 90630171) is (4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone is COc1cc(C(=O)N2CCSC(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is AYXKNRDFNIBTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-27-17-11-14(16(23(25)26)12-18(17)28-2)20(24)22-8-7-19(29-10-9-22)13-5-3-4-6-15(13)21/h3-6,11-12,19H,7-10H2,1-2H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
(4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 420.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90630171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).