(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

C18H17Cl2FN2O — CID 87029905

IUPAC(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17Cl2FN2O/c19-16-4-1-3-15(17(16)20)18(24)23-10-2-9-22(11-12-23)14-7-5-13(21)6-8-14/h1,3-8H,2,9-12H2
InChIKeyFUFPDCCKWCEIGF-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.49
Rot. Bonds2

About (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 87029905) has the molecular formula C18H17Cl2FN2O and a molecular weight of 367.25 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID87029905
Molecular FormulaC18H17Cl2FN2O
Molecular Weight367.25 g/mol
Exact Mass366.07
IUPAC Name(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17Cl2FN2O/c19-16-4-1-3-15(17(16)20)18(24)23-10-2-9-22(11-12-23)14-7-5-13(21)6-8-14/h1,3-8H,2,9-12H2
InChIKeyFUFPDCCKWCEIGF-UHFFFAOYSA-N
XLogP4.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 134710595
[4-(4-fluorophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575308
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86877196
(4-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030189
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 87030057
2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
CID 133318009
(2,3-dichlorophenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371366
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 86962997

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (CID 87029905) is (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is O=C(c1cccc(Cl)c1Cl)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FUFPDCCKWCEIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O/c19-16-4-1-3-15(17(16)20)18(24)23-10-2-9-22(11-12-23)14-7-5-13(21)6-8-14/h1,3-8H,2,9-12H2.
What are the key properties of (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 367.25 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 87029905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).