(3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide

C23H35N3O3 — CID 171910692

IUPAC(3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide
SMILESCCCNC(=O)[C@@H]1CC[C@H](NC(=O)Cc2ccccc2)CN(C2CCOCC2)C1
InChIInChI=1S/C23H35N3O3/c1-2-12-24-23(28)19-8-9-20(17-26(16-19)21-10-13-29-14-11-21)25-22(27)15-18-6-4-3-5-7-18/h3-7,19-21H,2,8-17H2,1H3,(H,24,28)(H,25,27)/t19-,20+/m1/s1
InChIKeyHFFZWRFLXOWPCX-UXHICEINSA-N
MW401.55 g/mol
LogP2.13
Rot. Bonds7

About (3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide

(3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide (PubChem CID 171910692) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is (3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide
PubChem CID171910692
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name(3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide
SMILESCCCNC(=O)[C@@H]1CC[C@H](NC(=O)Cc2ccccc2)CN(C2CCOCC2)C1
InChIInChI=1S/C23H35N3O3/c1-2-12-24-23(28)19-8-9-20(17-26(16-19)21-10-13-29-14-11-21)25-22(27)15-18-6-4-3-5-7-18/h3-7,19-21H,2,8-17H2,1H3,(H,24,28)(H,25,27)/t19-,20+/m1/s1
InChIKeyHFFZWRFLXOWPCX-UXHICEINSA-N
XLogP2.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide
CID 171911075
N-cyclopropyl-2-phenylacetamide
CID 5175687
N-[(3-ethoxyphenyl)methyl]-1-(oxan-4-yl)azetidine-3-carboxamide
CID 126826252
(3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide
CID 165427351
[(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone
CID 171386468
N-(1-cyclohexylpiperidin-3-yl)-2-[4-(propylcarbamoylamino)phenyl]acetamide
CID 86904322
1-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-N-propylpiperidine-3-carboxamide
CID 49440809
(3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide
CID 165423026
2-(4-chlorophenyl)-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide
CID 126834660
(3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide
CID 171906568
N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide
CID 171915575
N-[1-(oxan-4-yl)azetidin-3-yl]-2-phenylethanesulfonamide
CID 146080238

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide?
The IUPAC name of (3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide (CID 171910692) is (3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide?
The canonical SMILES for (3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide is CCCNC(=O)[C@@H]1CC[C@H](NC(=O)Cc2ccccc2)CN(C2CCOCC2)C1.
What is the InChIKey of (3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide?
The InChIKey is HFFZWRFLXOWPCX-UXHICEINSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-2-12-24-23(28)19-8-9-20(17-26(16-19)21-10-13-29-14-11-21)25-22(27)15-18-6-4-3-5-7-18/h3-7,19-21H,2,8-17H2,1H3,(H,24,28)(H,25,27)/t19-,20+/m1/s1.
What are the key properties of (3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide?
(3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide has a molecular weight of 401.55 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide is sourced from PubChem (CID 171910692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).