N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide

C26H26FN3O3 — CID 78852451

IUPACN-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
SMILESO=C(NCCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C26H26FN3O3/c27-23-9-4-3-8-22(23)26(33)30-15-5-14-29(16-17-30)24(31)12-13-28-25(32)21-11-10-19-6-1-2-7-20(19)18-21/h1-4,6-11,18H,5,12-17H2,(H,28,32)
InChIKeyOHYAYRYDVCXRPB-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.47
Rot. Bonds5

About N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide

N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide (PubChem CID 78852451) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
PubChem CID78852451
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC NameN-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
SMILESO=C(NCCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C26H26FN3O3/c27-23-9-4-3-8-22(23)26(33)30-15-5-14-29(16-17-30)24(31)12-13-28-25(32)21-11-10-19-6-1-2-7-20(19)18-21/h1-4,6-11,18H,5,12-17H2,(H,28,32)
InChIKeyOHYAYRYDVCXRPB-UHFFFAOYSA-N
XLogP3.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 55660916
4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 112815473
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
tert-butyl N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543192
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]hexan-1-one
CID 78850355
N-[3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 55847751
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 78849998
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 78898723
N-(2-oxo-2-piperidin-1-ylethyl)naphthalene-2-carboxamide
CID 24539686

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide (CID 78852451) is N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide is O=C(NCCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1)c1ccc2ccccc2c1.
What is the InChIKey of N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide?
The InChIKey is OHYAYRYDVCXRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-23-9-4-3-8-22(23)26(33)30-15-5-14-29(16-17-30)24(31)12-13-28-25(32)21-11-10-19-6-1-2-7-20(19)18-21/h1-4,6-11,18H,5,12-17H2,(H,28,32).
What are the key properties of N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide?
N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide is sourced from PubChem (CID 78852451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).