(6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide

C14H19F2N3O — CID 124969991

IUPAC(6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
SMILESCN1CCN(Cc2cccc(F)c2F)C[C@@H](C(N)=O)C1
InChIInChI=1S/C14H19F2N3O/c1-18-5-6-19(9-11(7-18)14(17)20)8-10-3-2-4-12(15)13(10)16/h2-4,11H,5-9H2,1H3,(H2,17,20)/t11-/m0/s1
InChIKeyJMPUQTDTLIWNSM-NSHDSACASA-N
MW283.32 g/mol
LogP0.81
Rot. Bonds3

About (6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide

(6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide (PubChem CID 124969991) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is (6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
PubChem CID124969991
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name(6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
SMILESCN1CCN(Cc2cccc(F)c2F)C[C@@H](C(N)=O)C1
InChIInChI=1S/C14H19F2N3O/c1-18-5-6-19(9-11(7-18)14(17)20)8-10-3-2-4-12(15)13(10)16/h2-4,11H,5-9H2,1H3,(H2,17,20)/t11-/m0/s1
InChIKeyJMPUQTDTLIWNSM-NSHDSACASA-N
XLogP0.81
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 125003893
1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 127245398
1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 126842156
1-[(2,3-difluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502450
(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide
CID 124970979
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347
[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]methanamine
CID 43658934
1-(2,3-difluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one
CID 115414552
(2R)-1-acetyl-4-[(2-fluorophenyl)methyl]piperazine-2-carboxamide
CID 124972311
1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
CID 127245456
(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 131958258
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide (CID 124969991) is (6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide is CN1CCN(Cc2cccc(F)c2F)C[C@@H](C(N)=O)C1.
What is the InChIKey of (6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide?
The InChIKey is JMPUQTDTLIWNSM-NSHDSACASA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-18-5-6-19(9-11(7-18)14(17)20)8-10-3-2-4-12(15)13(10)16/h2-4,11H,5-9H2,1H3,(H2,17,20)/t11-/m0/s1.
What are the key properties of (6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide?
(6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide has a molecular weight of 283.32 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124969991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).