(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one

C17H19NO4 — CID 11748617

IUPAC(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
SMILESO=C1C[C@@H]2CC[C@H](O)C[C@@]23c2cc4c(cc2CCN13)OCO4
InChIInChI=1S/C17H19NO4/c19-12-2-1-11-6-16(20)18-4-3-10-5-14-15(22-9-21-14)7-13(10)17(11,18)8-12/h5,7,11-12,19H,1-4,6,8-9H2/t11-,12-,17-/m0/s1
InChIKeyACUWDCPPTRTOPF-PRXAMGSTSA-N
MW301.34 g/mol
LogP1.56
Rot. Bonds

About (1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one

(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one (PubChem CID 11748617) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one.

Molecular Properties

Compound Name(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
PubChem CID11748617
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
SMILESO=C1C[C@@H]2CC[C@H](O)C[C@@]23c2cc4c(cc2CCN13)OCO4
InChIInChI=1S/C17H19NO4/c19-12-2-1-11-6-16(20)18-4-3-10-5-14-15(22-9-21-14)7-13(10)17(11,18)8-12/h5,7,11-12,19H,1-4,6,8-9H2/t11-,12-,17-/m0/s1
InChIKeyACUWDCPPTRTOPF-PRXAMGSTSA-N
XLogP1.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,16S)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 10957069
(2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one
CID 11209315
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847
[(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate
CID 11003593
(5R,8'R)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 10948569
(6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene-4,11-dione
CID 175665034
(1R,19R)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaen-19-ol
CID 102151805
12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one
CID 11278019
6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one
CID 558834
1-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-14,21-dione
CID 15089360
3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one
CID 605278
1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
CID 117014053

Frequently Asked Questions

What is the IUPAC name of (1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one?
The IUPAC name of (1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one (CID 11748617) is (1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one.
What is the SMILES notation for (1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one?
The canonical SMILES for (1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one is O=C1C[C@@H]2CC[C@H](O)C[C@@]23c2cc4c(cc2CCN13)OCO4.
What is the InChIKey of (1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one?
The InChIKey is ACUWDCPPTRTOPF-PRXAMGSTSA-N. The full InChI is InChI=1S/C17H19NO4/c19-12-2-1-11-6-16(20)18-4-3-10-5-14-15(22-9-21-14)7-13(10)17(11,18)8-12/h5,7,11-12,19H,1-4,6,8-9H2/t11-,12-,17-/m0/s1.
What are the key properties of (1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one?
(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one has a molecular weight of 301.34 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one is sourced from PubChem (CID 11748617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).