N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C24H30FN3O2 — CID 87029912

IUPACN-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)N2CCCN(c3ccc(F)cc3)CC2)C(C)C)cc1
InChIInChI=1S/C24H30FN3O2/c1-17(2)22(26-23(29)19-7-5-18(3)6-8-19)24(30)28-14-4-13-27(15-16-28)21-11-9-20(25)10-12-21/h5-12,17,22H,4,13-16H2,1-3H3,(H,26,29)
InChIKeyYRBXMHOBLQPNND-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.63
Rot. Bonds5

About N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 87029912) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID87029912
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC NameN-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)N2CCCN(c3ccc(F)cc3)CC2)C(C)C)cc1
InChIInChI=1S/C24H30FN3O2/c1-17(2)22(26-23(29)19-7-5-18(3)6-8-19)24(30)28-14-4-13-27(15-16-28)21-11-9-20(25)10-12-21/h5-12,17,22H,4,13-16H2,1-3H3,(H,26,29)
InChIKeyYRBXMHOBLQPNND-UHFFFAOYSA-N
XLogP3.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591
2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 87029935
4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 18159891
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide
CID 97306629
4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55918148
4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538
4-fluoro-N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9268556
4-methyl-N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzamide
CID 74292426
N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55435428
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
N-[(2R)-1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 9115909
4-fluoro-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119490050

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 87029912) is N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)N2CCCN(c3ccc(F)cc3)CC2)C(C)C)cc1.
What is the InChIKey of N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is YRBXMHOBLQPNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-17(2)22(26-23(29)19-7-5-18(3)6-8-19)24(30)28-14-4-13-27(15-16-28)21-11-9-20(25)10-12-21/h5-12,17,22H,4,13-16H2,1-3H3,(H,26,29).
What are the key properties of N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 411.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 87029912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).