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

C22H21FN2O2 — CID 87030057

IUPAC[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
SMILESO=C(c1cc2ccccc2cc1O)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21FN2O2/c23-18-6-8-19(9-7-18)24-10-3-11-25(13-12-24)22(27)20-14-16-4-1-2-5-17(16)15-21(20)26/h1-2,4-9,14-15,26H,3,10-13H2
InChIKeyTUSVLDUZDMAYPQ-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.04
Rot. Bonds2

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

[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone (PubChem CID 87030057) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
PubChem CID87030057
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
SMILESO=C(c1cc2ccccc2cc1O)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21FN2O2/c23-18-6-8-19(9-7-18)24-10-3-11-25(13-12-24)22(27)20-14-16-4-1-2-5-17(16)15-21(20)26/h1-2,4-9,14-15,26H,3,10-13H2
InChIKeyTUSVLDUZDMAYPQ-UHFFFAOYSA-N
XLogP4.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86801395
[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 47005182
(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
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-2-yl]cyclopropanecarboxamide
CID 46689860
[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 134710595
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 86962997
[4-(4-fluorophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575308

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone (CID 87030057) is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone is O=C(c1cc2ccccc2cc1O)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone?
The InChIKey is TUSVLDUZDMAYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-18-6-8-19(9-7-18)24-10-3-11-25(13-12-24)22(27)20-14-16-4-1-2-5-17(16)15-21(20)26/h1-2,4-9,14-15,26H,3,10-13H2.
What are the key properties of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone?
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone has a molecular weight of 364.42 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone is sourced from PubChem (CID 87030057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).