(2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C19H20F2N2O3 — CID 86861764

IUPAC(2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3c(O)cc(F)cc3F)CC2)cc1
InChIInChI=1S/C19H20F2N2O3/c1-26-15-5-3-14(4-6-15)22-7-2-8-23(10-9-22)19(25)18-16(21)11-13(20)12-17(18)24/h3-6,11-12,24H,2,7-10H2,1H3
InChIKeyGQBXWKJHNMXQOL-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.03
Rot. Bonds3

About (2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

(2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 86861764) has the molecular formula C19H20F2N2O3 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID86861764
Molecular FormulaC19H20F2N2O3
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3c(O)cc(F)cc3F)CC2)cc1
InChIInChI=1S/C19H20F2N2O3/c1-26-15-5-3-14(4-6-15)22-7-2-8-23(10-9-22)19(25)18-16(21)11-13(20)12-17(18)24/h3-6,11-12,24H,2,7-10H2,1H3
InChIKeyGQBXWKJHNMXQOL-UHFFFAOYSA-N
XLogP3.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918263
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
(2,4-difluoro-6-hydroxyphenyl)-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 95165164
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 87030057
(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86801395
(2,6-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 668885
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55919329

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 86861764) is (2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)c3c(O)cc(F)cc3F)CC2)cc1.
What is the InChIKey of (2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GQBXWKJHNMXQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3/c1-26-15-5-3-14(4-6-15)22-7-2-8-23(10-9-22)19(25)18-16(21)11-13(20)12-17(18)24/h3-6,11-12,24H,2,7-10H2,1H3.
What are the key properties of (2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
(2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 362.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86861764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).