(3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide

C22H33N3O4 — CID 171911075

IUPAC(3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide
SMILESO=C(CCO)N[C@H]1CC[C@@H](C(=O)NCc2ccccc2)CN(C2CCOCC2)C1
InChIInChI=1S/C22H33N3O4/c26-11-8-21(27)24-19-7-6-18(15-25(16-19)20-9-12-29-13-10-20)22(28)23-14-17-4-2-1-3-5-17/h1-5,18-20,26H,6-16H2,(H,23,28)(H,24,27)/t18-,19+/m1/s1
InChIKeyCWROZLRJABRKEP-MOPGFXCFSA-N
MW403.52 g/mol
LogP1.06
Rot. Bonds7

About (3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide

(3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide (PubChem CID 171911075) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is (3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide
PubChem CID171911075
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name(3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide
SMILESO=C(CCO)N[C@H]1CC[C@@H](C(=O)NCc2ccccc2)CN(C2CCOCC2)C1
InChIInChI=1S/C22H33N3O4/c26-11-8-21(27)24-19-7-6-18(15-25(16-19)20-9-12-29-13-10-20)22(28)23-14-17-4-2-1-3-5-17/h1-5,18-20,26H,6-16H2,(H,23,28)(H,24,27)/t18-,19+/m1/s1
InChIKeyCWROZLRJABRKEP-MOPGFXCFSA-N
XLogP1.06
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide
CID 171910692
N-[(3-ethoxyphenyl)methyl]-1-(oxan-4-yl)azetidine-3-carboxamide
CID 126826252
(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56897235
N-benzyl-1-cyclobutyl-5-oxopyrrolidine-3-carboxamide
CID 110687464
4-N-benzyl-1-N-(1-cyclopropylpiperidin-4-yl)piperidine-1,4-dicarboxamide
CID 87003142
1-benzyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917296
N-benzyl-4-hydroxycyclohexane-1-carboxamide
CID 21217684
N-benzylcyclobutanecarboxamide
CID 730128
N-benzylcyclopentanecarboxamide
CID 835634
(3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide
CID 165423026
(3R)-N-benzyl-1-[1-(furan-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
CID 26393459
1-benzyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 46774277

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide?
The IUPAC name of (3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide (CID 171911075) is (3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide is O=C(CCO)N[C@H]1CC[C@@H](C(=O)NCc2ccccc2)CN(C2CCOCC2)C1.
What is the InChIKey of (3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide?
The InChIKey is CWROZLRJABRKEP-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H33N3O4/c26-11-8-21(27)24-19-7-6-18(15-25(16-19)20-9-12-29-13-10-20)22(28)23-14-17-4-2-1-3-5-17/h1-5,18-20,26H,6-16H2,(H,23,28)(H,24,27)/t18-,19+/m1/s1.
What are the key properties of (3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide?
(3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide is sourced from PubChem (CID 171911075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).