N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide

C22H29FN4O — CID 46053907

IUPACN-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCCN(Cc3ccccc3F)CC2)nc1
InChIInChI=1S/C22H29FN4O/c1-22(2,3)21(28)25-18-9-10-20(24-15-18)27-12-6-11-26(13-14-27)16-17-7-4-5-8-19(17)23/h4-5,7-10,15H,6,11-14,16H2,1-3H3,(H,25,28)
InChIKeyFRSMGZSVMMWSDC-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.92
Rot. Bonds4

About N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide

N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 46053907) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
PubChem CID46053907
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC NameN-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCCN(Cc3ccccc3F)CC2)nc1
InChIInChI=1S/C22H29FN4O/c1-22(2,3)21(28)25-18-9-10-20(24-15-18)27-12-6-11-26(13-14-27)16-17-7-4-5-8-19(17)23/h4-5,7-10,15H,6,11-14,16H2,1-3H3,(H,25,28)
InChIKeyFRSMGZSVMMWSDC-UHFFFAOYSA-N
XLogP3.92
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide
CID 46053898
N-[6-(azepan-1-yl)-3-pyridinyl]-2,2-dimethylpropanamide
CID 113015875
N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide
CID 42857566
4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053761
1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 42857780
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857690
1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 42857775
1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea
CID 42857795
N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42857578
N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 42857319
2-fluoro-N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857888

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide (CID 46053907) is N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(N2CCCN(Cc3ccccc3F)CC2)nc1.
What is the InChIKey of N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is FRSMGZSVMMWSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-22(2,3)21(28)25-18-9-10-20(24-15-18)27-12-6-11-26(13-14-27)16-17-7-4-5-8-19(17)23/h4-5,7-10,15H,6,11-14,16H2,1-3H3,(H,25,28).
What are the key properties of N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 384.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 46053907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).