[(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate

C18H17NO5 — CID 44631891

IUPAC[(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5
InChIInChI=1S/C18H17NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,16-18H,2-3,7-8H2,1H3/t16-,17+,18+/m0/s1
InChIKeyKUWWSXKQWRFLOI-RCCFBDPRSA-N
MW327.34 g/mol
LogP1.53
Rot. Bonds1

About [(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate

[(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate (PubChem CID 44631891) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate.

Molecular Properties

Compound Name[(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
PubChem CID44631891
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5
InChIInChI=1S/C18H17NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,16-18H,2-3,7-8H2,1H3/t16-,17+,18+/m0/s1
InChIKeyKUWWSXKQWRFLOI-RCCFBDPRSA-N
XLogP1.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate?
The IUPAC name of [(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate (CID 44631891) is [(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate.
What is the SMILES notation for [(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate?
The canonical SMILES for [(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate is CC(=O)O[C@@H]1C(=O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5.
What is the InChIKey of [(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate?
The InChIKey is KUWWSXKQWRFLOI-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H17NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,16-18H,2-3,7-8H2,1H3/t16-,17+,18+/m0/s1.
What are the key properties of [(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate?
[(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate has a molecular weight of 327.34 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,18S,19S)-17-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate is sourced from PubChem (CID 44631891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).