(1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C21H32N2O3 — CID 110202335

IUPAC(1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCCOc1ccccc1CN1CCCOCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H32N2O3/c1-2-26-20-11-6-3-8-17(20)16-23-13-7-14-25-15-12-22-21(24)18-9-4-5-10-19(18)23/h3,6,8,11,18-19H,2,4-5,7,9-10,12-16H2,1H3,(H,22,24)/t18-,19+/m1/s1
InChIKeyZSIJJZZZECDLGK-MOPGFXCFSA-N
MW360.50 g/mol
LogP2.98
Rot. Bonds4

About (1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110202335) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110202335
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCCOc1ccccc1CN1CCCOCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H32N2O3/c1-2-26-20-11-6-3-8-17(20)16-23-13-7-14-25-15-12-22-21(24)18-9-4-5-10-19(18)23/h3,6,8,11,18-19H,2,4-5,7,9-10,12-16H2,1H3,(H,22,24)/t18-,19+/m1/s1
InChIKeyZSIJJZZZECDLGK-MOPGFXCFSA-N
XLogP2.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110202335) is (1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one is CCOc1ccccc1CN1CCCOCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is ZSIJJZZZECDLGK-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-2-26-20-11-6-3-8-17(20)16-23-13-7-14-25-15-12-22-21(24)18-9-4-5-10-19(18)23/h3,6,8,11,18-19H,2,4-5,7,9-10,12-16H2,1H3,(H,22,24)/t18-,19+/m1/s1.
What are the key properties of (1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 360.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110202335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).