1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

C26H29FN2O3 — CID 78849998

IUPAC1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H29FN2O3/c27-23-9-4-3-8-22(23)26(32)29-15-5-14-28(16-17-29)25(31)13-12-24(30)21-11-10-19-6-1-2-7-20(19)18-21/h3-4,8-11,18H,1-2,5-7,12-17H2
InChIKeyHEZLQYJDSNDUDX-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.04
Rot. Bonds5

About 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (PubChem CID 78849998) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
PubChem CID78849998
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H29FN2O3/c27-23-9-4-3-8-22(23)26(32)29-15-5-14-28(16-17-29)25(31)13-12-24(30)21-11-10-19-6-1-2-7-20(19)18-21/h3-4,8-11,18H,1-2,5-7,12-17H2
InChIKeyHEZLQYJDSNDUDX-UHFFFAOYSA-N
XLogP4.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 78850097
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 78873380
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 55551472
4-(2,3-dihydro-1H-inden-5-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-oxobutanamide
CID 55710907
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 38321798
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 30868633
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 78852451
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
1-[4-(hydroxymethyl)azepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 129009097

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (CID 78849998) is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is O=C(CCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The InChIKey is HEZLQYJDSNDUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c27-23-9-4-3-8-22(23)26(32)29-15-5-14-28(16-17-29)25(31)13-12-24(30)21-11-10-19-6-1-2-7-20(19)18-21/h3-4,8-11,18H,1-2,5-7,12-17H2.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione has a molecular weight of 436.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is sourced from PubChem (CID 78849998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).