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

C17H19NO3 — CID 10957069

IUPAC(1S,16S)-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]2CCCC[C@@]23c2cc4c(cc2CCN13)OCO4
InChIInChI=1S/C17H19NO3/c19-16-8-12-3-1-2-5-17(12)13-9-15-14(20-10-21-15)7-11(13)4-6-18(16)17/h7,9,12H,1-6,8,10H2/t12-,17-/m0/s1
InChIKeyCXFZITNBRVHGND-SJCJKPOMSA-N
MW285.34 g/mol
LogP2.59
Rot. Bonds

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

(1S,16S)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one (PubChem CID 10957069) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1S,16S)-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)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
PubChem CID10957069
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1S,16S)-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]2CCCC[C@@]23c2cc4c(cc2CCN13)OCO4
InChIInChI=1S/C17H19NO3/c19-16-8-12-3-1-2-5-17(12)13-9-15-14(20-10-21-15)7-11(13)4-6-18(16)17/h7,9,12H,1-6,8,10H2/t12-,17-/m0/s1
InChIKeyCXFZITNBRVHGND-SJCJKPOMSA-N
XLogP2.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
(1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione
CID 10999830
6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one
CID 558834
[(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
(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
spiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isochromene-5,2'-cyclohexane]-1'-carboxylic acid
CID 10266217
1,2,3,4,7,7a,8,9,10,11-decahydropyrido[2,1-i]indol-6-one
CID 85106790
(1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione
CID 11777432
(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
12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one
CID 11278019
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750
(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

Frequently Asked Questions

What is the IUPAC name of (1S,16S)-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)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one (CID 10957069) is (1S,16S)-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)-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)-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]2CCCC[C@@]23c2cc4c(cc2CCN13)OCO4.
What is the InChIKey of (1S,16S)-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 CXFZITNBRVHGND-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H19NO3/c19-16-8-12-3-1-2-5-17(12)13-9-15-14(20-10-21-15)7-11(13)4-6-18(16)17/h7,9,12H,1-6,8,10H2/t12-,17-/m0/s1.
What are the key properties of (1S,16S)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one?
(1S,16S)-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 285.34 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S)-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 10957069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).