10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

C28H30N2O2 — CID 159489420

IUPAC10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESCC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/2C14H15NO/c2*1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13/h2*3-5,7,9H,6,8H2,1-2H3
InChIKeyLXZOIFSOXQSTKL-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.59
Rot. Bonds2

About 10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (PubChem CID 159489420) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.

Molecular Properties

Compound Name10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
PubChem CID159489420
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESCC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/2C14H15NO/c2*1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13/h2*3-5,7,9H,6,8H2,1-2H3
InChIKeyLXZOIFSOXQSTKL-UHFFFAOYSA-N
XLogP6.59
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
CID 59606778
N,N-dimethyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-amine
CID 123214625
1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;6-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene
CID 161248240
5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene
CID 159125734
bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride
CID 161059306
10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
CID 159363074
1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
CID 158420724
2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol
CID 123371748
2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 77156058
5-chloro-4-methyl-8-propan-2-ylquinoline
CID 59613707
2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
CID 129162966
1-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 118027183

Frequently Asked Questions

What is the IUPAC name of 10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The IUPAC name of 10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (CID 159489420) is 10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.
What is the SMILES notation for 10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The canonical SMILES for 10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of 10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The InChIKey is LXZOIFSOXQSTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15NO/c2*1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13/h2*3-5,7,9H,6,8H2,1-2H3.
What are the key properties of 10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene has a molecular weight of 426.56 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is sourced from PubChem (CID 159489420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).