N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine

C26H31FN2O3 — CID 123630715

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine
SMILESCC1CC2=C(CC(OCCF)CC2)c2ccc(Nc3ccc4c(c3)OCCO4)nc2C1C
InChIInChI=1S/C26H31FN2O3/c1-16-13-18-3-5-20(30-10-9-27)15-22(18)21-6-8-25(29-26(21)17(16)2)28-19-4-7-23-24(14-19)32-12-11-31-23/h4,6-8,14,16-17,20H,3,5,9-13,15H2,1-2H3,(H,28,29)
InChIKeyUIVMTJSKAKOBLD-UHFFFAOYSA-N
MW438.54 g/mol
LogP6.03
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine (PubChem CID 123630715) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine
PubChem CID123630715
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine
SMILESCC1CC2=C(CC(OCCF)CC2)c2ccc(Nc3ccc4c(c3)OCCO4)nc2C1C
InChIInChI=1S/C26H31FN2O3/c1-16-13-18-3-5-20(30-10-9-27)15-22(18)21-6-8-25(29-26(21)17(16)2)28-19-4-7-23-24(14-19)32-12-11-31-23/h4,6-8,14,16-17,20H,3,5,9-13,15H2,1-2H3,(H,28,29)
InChIKeyUIVMTJSKAKOBLD-UHFFFAOYSA-N
XLogP6.03
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine with MolForge

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Related Compounds

4-Methyl-2-(4-phenylmethoxyanilino)quinolin-7-ol
CID 135609775
6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
CID 10406294
Pyrimidine derivative, 73
CID 10429408
4-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
CID 16749540
2-(3,4-Dimethoxyanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 712041
2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethyl-3-pyridinecarbonitrile
CID 712051
(E)-N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-(2-morpholin-4-yl-6-trifluoromethyl-pyridin-3-yl)-acrylamide
CID 10194869
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
CID 11177997
1-(3,4-Dimethoxyphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590395
6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine
CID 16749434
6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine
CID 16749543
N-(3,4-dimethoxyphenyl)-N'-(4,6-dimethyl-2-pyridinyl)thiourea
CID 970818

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine (CID 123630715) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine is CC1CC2=C(CC(OCCF)CC2)c2ccc(Nc3ccc4c(c3)OCCO4)nc2C1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine?
The InChIKey is UIVMTJSKAKOBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-16-13-18-3-5-20(30-10-9-27)15-22(18)21-6-8-25(29-26(21)17(16)2)28-19-4-7-23-24(14-19)32-12-11-31-23/h4,6-8,14,16-17,20H,3,5,9-13,15H2,1-2H3,(H,28,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine has a molecular weight of 438.54 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-14-(2-fluoroethoxy)-8,9-dimethyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5-tetraen-5-amine is sourced from PubChem (CID 123630715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).