(1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C18H23N3O2 — CID 135105029

IUPAC(1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCn1ccc2c(CN3C[C@H]4COC[C@@H](C3)C(=O)N4)cccc21
InChIInChI=1S/C18H23N3O2/c1-2-21-7-6-16-13(4-3-5-17(16)21)8-20-9-14-11-23-12-15(10-20)19-18(14)22/h3-7,14-15H,2,8-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyPJGCLHLZGCQZOG-CABCVRRESA-N
MW313.40 g/mol
LogP1.61
Rot. Bonds3

About (1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135105029) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135105029
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCn1ccc2c(CN3C[C@H]4COC[C@@H](C3)C(=O)N4)cccc21
InChIInChI=1S/C18H23N3O2/c1-2-21-7-6-16-13(4-3-5-17(16)21)8-20-9-14-11-23-12-15(10-20)19-18(14)22/h3-7,14-15H,2,8-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyPJGCLHLZGCQZOG-CABCVRRESA-N
XLogP1.61
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135105029) is (1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CCn1ccc2c(CN3C[C@H]4COC[C@@H](C3)C(=O)N4)cccc21.
What is the InChIKey of (1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is PJGCLHLZGCQZOG-CABCVRRESA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-21-7-6-16-13(4-3-5-17(16)21)8-20-9-14-11-23-12-15(10-20)19-18(14)22/h3-7,14-15H,2,8-12H2,1H3,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 313.40 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135105029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).