3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene

C18H21NO2 — CID 58196066

IUPAC3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene
SMILESCC1=C2c3cc4c(cc3CCN3CCCC23CC1)OCO4
InChIInChI=1S/C18H21NO2/c1-12-3-6-18-5-2-7-19(18)8-4-13-9-15-16(21-11-20-15)10-14(13)17(12)18/h9-10H,2-8,11H2,1H3
InChIKeyROLRCLDMMUESGF-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.37
Rot. Bonds

About 3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene

3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene (PubChem CID 58196066) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene.

Molecular Properties

Compound Name3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene
PubChem CID58196066
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene
SMILESCC1=C2c3cc4c(cc3CCN3CCCC23CC1)OCO4
InChIInChI=1S/C18H21NO2/c1-12-3-6-18-5-2-7-19(18)8-4-13-9-15-16(21-11-20-15)10-14(13)17(12)18/h9-10H,2-8,11H2,1H3
InChIKeyROLRCLDMMUESGF-UHFFFAOYSA-N
XLogP3.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
1-[1-(1,3-benzodioxol-5-yl)cyclohexyl]piperidine
CID 165360308
(2S,3R,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol
CID 95566366
1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate
CID 90674459
[(2R,3R,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxypropanoate
CID 172915066
12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one
CID 11278019
[(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate
CID 71163476
[(2S,3S,6R)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-4-yl] carbamate
CID 22214761
[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate
CID 59091382
(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol;propanedioic acid
CID 118471104
[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-methyl-4-oxooxetane-2-carboxylate
CID 44547096
[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-oxooxetane-2-carboxylate
CID 140563491

Frequently Asked Questions

What is the IUPAC name of 3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene?
The IUPAC name of 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) is 3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene.
What is the SMILES notation for 3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene?
The canonical SMILES for 3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene is CC1=C2c3cc4c(cc3CCN3CCCC23CC1)OCO4.
What is the InChIKey of 3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene?
The InChIKey is ROLRCLDMMUESGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-3-6-18-5-2-7-19(18)8-4-13-9-15-16(21-11-20-15)10-14(13)17(12)18/h9-10H,2-8,11H2,1H3.
What are the key properties of 3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene?
3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene has a molecular weight of 283.37 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene is sourced from PubChem (CID 58196066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).