(1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene

C18H19NO2 — CID 102318517

IUPAC(1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene
SMILESC1=CC2=CCN3CCCc4cc5c(cc4[C@]23CC1)OCO5
InChIInChI=1S/C18H19NO2/c1-2-7-18-14(5-1)6-9-19(18)8-3-4-13-10-16-17(11-15(13)18)21-12-20-16/h1,5-6,10-11H,2-4,7-9,12H2/t18-/m0/s1
InChIKeyFXUCSLZTONLCSL-SFHVURJKSA-N
MW281.36 g/mol
LogP3.15
Rot. Bonds

About (1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene

(1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene (PubChem CID 102318517) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene.

Molecular Properties

Compound Name(1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene
PubChem CID102318517
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene
SMILESC1=CC2=CCN3CCCc4cc5c(cc4[C@]23CC1)OCO5
InChIInChI=1S/C18H19NO2/c1-2-7-18-14(5-1)6-9-19(18)8-3-4-13-10-16-17(11-15(13)18)21-12-20-16/h1,5-6,10-11H,2-4,7-9,12H2/t18-/m0/s1
InChIKeyFXUCSLZTONLCSL-SFHVURJKSA-N
XLogP3.15
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene with MolForge

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Related Compounds

(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
(13bS)-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline
CID 59805884
4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene
CID 5317075
20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene
CID 102115609
(1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene
CID 162952605
12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one
CID 11278019
1-[1-(1,3-benzodioxol-5-yl)cyclohexyl]piperidine
CID 165360308
(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
3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene
CID 58196066
(10Z)-spiro[1-azatricyclo[6.5.1.04,14]tetradeca-3,8(14),10-triene-13,7'-6H-furo[2,3-f][1,3]benzodioxole]-12-one
CID 87387292
5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14-tetraene-13,16,17-triol
CID 162892479
(1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one
CID 44584410

Frequently Asked Questions

What is the IUPAC name of (1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene?
The IUPAC name of (1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene (CID 102318517) is (1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene.
What is the SMILES notation for (1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene?
The canonical SMILES for (1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene is C1=CC2=CCN3CCCc4cc5c(cc4[C@]23CC1)OCO5.
What is the InChIKey of (1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene?
The InChIKey is FXUCSLZTONLCSL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-7-18-14(5-1)6-9-19(18)8-3-4-13-10-16-17(11-15(13)18)21-12-20-16/h1,5-6,10-11H,2-4,7-9,12H2/t18-/m0/s1.
What are the key properties of (1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene?
(1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene has a molecular weight of 281.36 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene is sourced from PubChem (CID 102318517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).