(7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid

C14H19FN2O2 — CID 18444238

IUPAC(7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1CCN(C)CCN1C(=O)O
InChIInChI=1S/C14H19FN2O2/c1-10-9-11(15)3-4-12(10)13-5-6-16(2)7-8-17(13)14(18)19/h3-4,9,13H,5-8H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyNWBYGXNAMPHNMP-CYBMUJFWSA-N
MW266.32 g/mol
LogP2.49
Rot. Bonds1

About (7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid

(7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid (PubChem CID 18444238) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is (7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid
PubChem CID18444238
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name(7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1CCN(C)CCN1C(=O)O
InChIInChI=1S/C14H19FN2O2/c1-10-9-11(15)3-4-12(10)13-5-6-16(2)7-8-17(13)14(18)19/h3-4,9,13H,5-8H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyNWBYGXNAMPHNMP-CYBMUJFWSA-N
XLogP2.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
Tert-butyl 1-amino-2,3,4,5-tetrahydro-1h-3-benzazepine-3-carboxylate
CID 129981535
1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone
CID 71982973
1-[4-[(2-Methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 52361231
Ethyl 4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepane-1-carboxylate
CID 56861762
3-[4-(4-Fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]propanoic acid
CID 56866158
4-(4-fluorobenzyl)-3-isopropyl-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 56871690
1-(5-Amino-8-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepin-2-yl)ethan-1-one
CID 75456908
Tert-butyl 4-benzyl-6-fluoro-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 60200983
7-(4-Fluorophenyl)-1,4-diazepane-1-carboxylic acid
CID 17952944
7-(4-Fluoro-2-methylphenyl)-5-oxo-1,4-diazepane-1-carboxylic acid
CID 17952949
7-(4-Fluoro-2-methylphenyl)-1,4-diazepane-1-carboxylic acid
CID 17952957

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid?
The IUPAC name of (7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid (CID 18444238) is (7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for (7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for (7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid is Cc1cc(F)ccc1[C@H]1CCN(C)CCN1C(=O)O.
What is the InChIKey of (7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid?
The InChIKey is NWBYGXNAMPHNMP-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-10-9-11(15)3-4-12(10)13-5-6-16(2)7-8-17(13)14(18)19/h3-4,9,13H,5-8H2,1-2H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid?
(7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 18444238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).