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

C21H27ClN2O2 — CID 155492744

IUPAC4-chloro-N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESO=C(NC[C@H]1[C@H]2CN(CC3CCC3)C[C@]23CC[C@H]1O3)c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O2/c22-16-6-4-15(5-7-16)20(25)23-10-17-18-12-24(11-14-2-1-3-14)13-21(18)9-8-19(17)26-21/h4-7,14,17-19H,1-3,8-13H2,(H,23,25)/t17-,18+,19+,21+/m0/s1
InChIKeyAUQXBRZSZXWQOE-QEUVDIPISA-N
MW374.91 g/mol
LogP3.35
Rot. Bonds5

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

4-chloro-N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (PubChem CID 155492744) 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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
PubChem CID155492744
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name4-chloro-N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESO=C(NC[C@H]1[C@H]2CN(CC3CCC3)C[C@]23CC[C@H]1O3)c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O2/c22-16-6-4-15(5-7-16)20(25)23-10-17-18-12-24(11-14-2-1-3-14)13-21(18)9-8-19(17)26-21/h4-7,14,17-19H,1-3,8-13H2,(H,23,25)/t17-,18+,19+,21+/m0/s1
InChIKeyAUQXBRZSZXWQOE-QEUVDIPISA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-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-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (CID 155492744) is 4-chloro-N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is O=C(NC[C@H]1[C@H]2CN(CC3CCC3)C[C@]23CC[C@H]1O3)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The InChIKey is AUQXBRZSZXWQOE-QEUVDIPISA-N. The full InChI is InChI=1S/C21H27ClN2O2/c22-16-6-4-15(5-7-16)20(25)23-10-17-18-12-24(11-14-2-1-3-14)13-21(18)9-8-19(17)26-21/h4-7,14,17-19H,1-3,8-13H2,(H,23,25)/t17-,18+,19+,21+/m0/s1.
What are the key properties of 4-chloro-N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
4-chloro-N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-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 3.35, 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-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is sourced from PubChem (CID 155492744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).