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

C17H17NO3 — CID 58417947

IUPAC(1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one
SMILESC[C@@H]1C(=O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5
InChIInChI=1S/C17H17NO3/c1-9-13(19)4-10-2-3-18-7-11-5-14-15(21-8-20-14)6-12(11)16(9)17(10)18/h4-6,9,16-17H,2-3,7-8H2,1H3/t9-,16+,17-/m1/s1
InChIKeyUZVNMYIBJFKHHA-XQYJLFIXSA-N
MW283.33 g/mol
LogP2.23
Rot. Bonds

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

(1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one (PubChem CID 58417947) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one.

Molecular Properties

Compound Name(1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one
PubChem CID58417947
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one
SMILESC[C@@H]1C(=O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5
InChIInChI=1S/C17H17NO3/c1-9-13(19)4-10-2-3-18-7-11-5-14-15(21-8-20-14)6-12(11)16(9)17(10)18/h4-6,9,16-17H,2-3,7-8H2,1H3/t9-,16+,17-/m1/s1
InChIKeyUZVNMYIBJFKHHA-XQYJLFIXSA-N
XLogP2.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one?
The IUPAC name of (1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one (CID 58417947) is (1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one.
What is the SMILES notation for (1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one?
The canonical SMILES for (1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one is C[C@@H]1C(=O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5.
What is the InChIKey of (1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one?
The InChIKey is UZVNMYIBJFKHHA-XQYJLFIXSA-N. The full InChI is InChI=1S/C17H17NO3/c1-9-13(19)4-10-2-3-18-7-11-5-14-15(21-8-20-14)6-12(11)16(9)17(10)18/h4-6,9,16-17H,2-3,7-8H2,1H3/t9-,16+,17-/m1/s1.
What are the key properties of (1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one?
(1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one has a molecular weight of 283.33 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18S,19S)-18-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one is sourced from PubChem (CID 58417947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).