(1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene

C19H19NO2 — CID 25190934

IUPAC(1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene
SMILESCN1CCc2ccc3c4c2[C@]1(C)Cc1cccc(c1-4)OCO3
InChIInChI=1S/C19H19NO2/c1-19-10-13-4-3-5-14-16(13)17-15(22-11-21-14)7-6-12(18(17)19)8-9-20(19)2/h3-7H,8-11H2,1-2H3/t19-/m0/s1
InChIKeyIIYPQFFWVOUFAF-IBGZPJMESA-N
MW293.37 g/mol
LogP3.34
Rot. Bonds

About (1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene

(1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene (PubChem CID 25190934) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene.

Molecular Properties

Compound Name(1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene
PubChem CID25190934
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene
SMILESCN1CCc2ccc3c4c2[C@]1(C)Cc1cccc(c1-4)OCO3
InChIInChI=1S/C19H19NO2/c1-19-10-13-4-3-5-14-16(13)17-15(22-11-21-14)7-6-12(18(17)19)8-9-20(19)2/h3-7H,8-11H2,1-2H3/t19-/m0/s1
InChIKeyIIYPQFFWVOUFAF-IBGZPJMESA-N
XLogP3.34
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene?
The IUPAC name of (1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene (CID 25190934) is (1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene.
What is the SMILES notation for (1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene?
The canonical SMILES for (1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene is CN1CCc2ccc3c4c2[C@]1(C)Cc1cccc(c1-4)OCO3.
What is the InChIKey of (1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene?
The InChIKey is IIYPQFFWVOUFAF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19NO2/c1-19-10-13-4-3-5-14-16(13)17-15(22-11-21-14)7-6-12(18(17)19)8-9-20(19)2/h3-7H,8-11H2,1-2H3/t19-/m0/s1.
What are the key properties of (1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene?
(1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene has a molecular weight of 293.37 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,2-dimethyl-9,11-dioxa-2-azapentacyclo[14.3.1.05,19.08,18.012,17]icosa-5(19),6,8(18),12,14,16-hexaene is sourced from PubChem (CID 25190934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).