N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide

C21H24N2O4 — CID 146162427

IUPACN-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide
SMILESCC(=O)N[C@]12CCO[C@H](C3CC3)[C@H]1[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C21H24N2O4/c1-12(24)22-21-9-10-27-18(14-7-8-14)16(21)15-17(21)20(26)23(19(15)25)11-13-5-3-2-4-6-13/h2-6,14-18H,7-11H2,1H3,(H,22,24)/t15-,16+,17+,18+,21+/m0/s1
InChIKeyQTDHPLWHUNJTSR-AAWZQNATSA-N
MW368.43 g/mol
LogP1.49
Rot. Bonds4

About N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide

N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide (PubChem CID 146162427) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide
PubChem CID146162427
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide
SMILESCC(=O)N[C@]12CCO[C@H](C3CC3)[C@H]1[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C21H24N2O4/c1-12(24)22-21-9-10-27-18(14-7-8-14)16(21)15-17(21)20(26)23(19(15)25)11-13-5-3-2-4-6-13/h2-6,14-18H,7-11H2,1H3,(H,22,24)/t15-,16+,17+,18+,21+/m0/s1
InChIKeyQTDHPLWHUNJTSR-AAWZQNATSA-N
XLogP1.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide?
The IUPAC name of N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide (CID 146162427) is N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide?
The canonical SMILES for N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide is CC(=O)N[C@]12CCO[C@H](C3CC3)[C@H]1[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide?
The InChIKey is QTDHPLWHUNJTSR-AAWZQNATSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-12(24)22-21-9-10-27-18(14-7-8-14)16(21)15-17(21)20(26)23(19(15)25)11-13-5-3-2-4-6-13/h2-6,14-18H,7-11H2,1H3,(H,22,24)/t15-,16+,17+,18+,21+/m0/s1.
What are the key properties of N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide?
N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide has a molecular weight of 368.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,6S,7S,8R)-4-benzyl-8-cyclopropyl-3,5-dioxo-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide is sourced from PubChem (CID 146162427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).