14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

C18H20N4O2 — CID 167563073

IUPAC14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESC=C(N)Cn1cnc2c(oc3nc(CC)c4c(c32)CCCC4)c1=O
InChIInChI=1S/C18H20N4O2/c1-3-13-11-6-4-5-7-12(11)14-15-16(24-17(14)21-13)18(23)22(9-20-15)8-10(2)19/h9H,2-8,19H2,1H3
InChIKeyNVHRGDKPPDEDEF-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.45
Rot. Bonds3

About 14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (PubChem CID 167563073) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
PubChem CID167563073
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESC=C(N)Cn1cnc2c(oc3nc(CC)c4c(c32)CCCC4)c1=O
InChIInChI=1S/C18H20N4O2/c1-3-13-11-6-4-5-7-12(11)14-15-16(24-17(14)21-13)18(23)22(9-20-15)8-10(2)19/h9H,2-8,19H2,1H3
InChIKeyNVHRGDKPPDEDEF-UHFFFAOYSA-N
XLogP2.45
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one with MolForge

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Related Compounds

7-(2-methylpropyl)-13-phenacyl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one
CID 42537060
2-(7-cyclohexyl-12-oxo-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetamide
CID 39352511
14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
CID 42537039
2-(11,13-dimethyl-6-oxo-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 39333324
5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 39335710
11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 39378180
1-[[8-(2-methylpropyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]amino]propan-2-ol
CID 4890457
14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 4885691
14-ethyl-11-thia-3,5,6,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
CID 915700
1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol
CID 4896833
2-(3-ethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)acetic acid
CID 53213954
5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 39310231

Frequently Asked Questions

What is the IUPAC name of 14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The IUPAC name of 14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (CID 167563073) is 14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.
What is the SMILES notation for 14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The canonical SMILES for 14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is C=C(N)Cn1cnc2c(oc3nc(CC)c4c(c32)CCCC4)c1=O.
What is the InChIKey of 14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The InChIKey is NVHRGDKPPDEDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-13-11-6-4-5-7-12(11)14-15-16(24-17(14)21-13)18(23)22(9-20-15)8-10(2)19/h9H,2-8,19H2,1H3.
What are the key properties of 14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one has a molecular weight of 324.38 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is sourced from PubChem (CID 167563073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).