4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

C21H27ClN2O2 — CID 154818591

IUPAC4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESCC(C)=CCN1C[C@@H]2[C@H](CNC(=O)c3ccc(Cl)cc3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H27ClN2O2/c1-14(2)8-10-24-12-18-17(19-7-9-21(18,13-24)26-19)11-23-20(25)15-3-5-16(22)6-4-15/h3-6,8,17-19H,7,9-13H2,1-2H3,(H,23,25)/t17-,18+,19+,21+/m0/s1
InChIKeyPORKEZOKGPRSMD-QEUVDIPISA-N
MW374.91 g/mol
LogP3.52
Rot. Bonds5

About 4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (PubChem CID 154818591) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
PubChem CID154818591
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESCC(C)=CCN1C[C@@H]2[C@H](CNC(=O)c3ccc(Cl)cc3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H27ClN2O2/c1-14(2)8-10-24-12-18-17(19-7-9-21(18,13-24)26-19)11-23-20(25)15-3-5-16(22)6-4-15/h3-6,8,17-19H,7,9-13H2,1-2H3,(H,23,25)/t17-,18+,19+,21+/m0/s1
InChIKeyPORKEZOKGPRSMD-QEUVDIPISA-N
XLogP3.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (CID 154818591) is 4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is CC(C)=CCN1C[C@@H]2[C@H](CNC(=O)c3ccc(Cl)cc3)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The InChIKey is PORKEZOKGPRSMD-QEUVDIPISA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-14(2)8-10-24-12-18-17(19-7-9-21(18,13-24)26-19)11-23-20(25)15-3-5-16(22)6-4-15/h3-6,8,17-19H,7,9-13H2,1-2H3,(H,23,25)/t17-,18+,19+,21+/m0/s1.
What are the key properties of 4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide has a molecular weight of 374.91 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is sourced from PubChem (CID 154818591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).