(2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide

C24H33N3O2 — CID 136583671

IUPAC(2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide
SMILESC[C@@H]1CCN(C(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)C[C@H](C)O1
InChIInChI=1S/C24H33N3O2/c1-18-13-14-27(16-19(2)29-18)24(28)25-15-22-7-5-6-8-23(22)21-11-9-20(10-12-21)17-26(3)4/h5-12,18-19H,13-17H2,1-4H3,(H,25,28)/t18-,19+/m1/s1
InChIKeyQGMZLEUACLEJDV-MOPGFXCFSA-N
MW395.55 g/mol
LogP4.12
Rot. Bonds5

About (2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide

(2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide (PubChem CID 136583671) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide
PubChem CID136583671
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name(2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide
SMILESC[C@@H]1CCN(C(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)C[C@H](C)O1
InChIInChI=1S/C24H33N3O2/c1-18-13-14-27(16-19(2)29-18)24(28)25-15-22-7-5-6-8-23(22)21-11-9-20(10-12-21)17-26(3)4/h5-12,18-19H,13-17H2,1-4H3,(H,25,28)/t18-,19+/m1/s1
InChIKeyQGMZLEUACLEJDV-MOPGFXCFSA-N
XLogP4.12
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide with MolForge

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Related Compounds

N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,2-dimethylmorpholine-4-carboxamide
CID 87003505
(3R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 38262955
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 42943354
2-cyclopent-2-en-1-yl-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]acetamide
CID 75691770
2,6-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]morpholine-4-carboxamide
CID 51291268
N-[[2-(methoxymethyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 42958139
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]pyridine-2-carboxamide
CID 47021287
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-methoxybenzamide
CID 24661049
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24661103
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55548638
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 38261216
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 55824300

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide (CID 136583671) is (2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide is C[C@@H]1CCN(C(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)C[C@H](C)O1.
What is the InChIKey of (2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide?
The InChIKey is QGMZLEUACLEJDV-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-18-13-14-27(16-19(2)29-18)24(28)25-15-22-7-5-6-8-23(22)21-11-9-20(10-12-21)17-26(3)4/h5-12,18-19H,13-17H2,1-4H3,(H,25,28)/t18-,19+/m1/s1.
What are the key properties of (2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide?
(2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 136583671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).