ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen

C18H30N4O2 — CID 176926876

IUPACethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen
SMILESCC.Cc1nc(C(C)C)nc2c1C(=O)OCC1[C@H]3CC[C@@H](CN21)N3.[H][H]
InChIInChI=1S/C16H22N4O2.C2H6.H2/c1-8(2)14-17-9(3)13-15(19-14)20-6-10-4-5-11(18-10)12(20)7-22-16(13)21;1-2;/h8,10-12,18H,4-7H2,1-3H3;1-2H3;1H/t10-,11+,12?;;/m0../s1
InChIKeyFKUFKPSALMJAOA-WXGLPHNMSA-N
MW334.46 g/mol
LogP2.66
Rot. Bonds1

About ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen

ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen (PubChem CID 176926876) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen.

Molecular Properties

Compound Nameethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen
PubChem CID176926876
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Nameethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen
SMILESCC.Cc1nc(C(C)C)nc2c1C(=O)OCC1[C@H]3CC[C@@H](CN21)N3.[H][H]
InChIInChI=1S/C16H22N4O2.C2H6.H2/c1-8(2)14-17-9(3)13-15(19-14)20-6-10-4-5-11(18-10)12(20)7-22-16(13)21;1-2;/h8,10-12,18H,4-7H2,1-3H3;1-2H3;1H/t10-,11+,12?;;/m0../s1
InChIKeyFKUFKPSALMJAOA-WXGLPHNMSA-N
XLogP2.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen with MolForge

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Related Compounds

(10S)-7-ethyl-6-methyl-4-oxa-8,13-diazatricyclo[8.2.1.02,8]tridec-6-ene
CID 176926827
(4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxamide
CID 171853631
6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 164943239
(2S,6R)-4-(1-ethyl-3-methyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)-2,6-dimethylmorpholine
CID 95738436
(4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene
CID 176778545
(13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane
CID 176926706
6-(2,5-dimethylmorpholin-4-yl)-N-ethyl-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80986421
2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856688
6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 176790725
14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
CID 175851235
6-(2,5-dimethylmorpholin-4-yl)-N,5-dimethyl-2-propan-2-ylpyrimidin-4-amine
CID 80993238
(13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one
CID 176926707

Frequently Asked Questions

What is the IUPAC name of ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen?
The IUPAC name of ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen (CID 176926876) is ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen.
What is the SMILES notation for ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen?
The canonical SMILES for ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen is CC.Cc1nc(C(C)C)nc2c1C(=O)OCC1[C@H]3CC[C@@H](CN21)N3.[H][H].
What is the InChIKey of ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen?
The InChIKey is FKUFKPSALMJAOA-WXGLPHNMSA-N. The full InChI is InChI=1S/C16H22N4O2.C2H6.H2/c1-8(2)14-17-9(3)13-15(19-14)20-6-10-4-5-11(18-10)12(20)7-22-16(13)21;1-2;/h8,10-12,18H,4-7H2,1-3H3;1-2H3;1H/t10-,11+,12?;;/m0../s1.
What are the key properties of ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen?
ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen has a molecular weight of 334.46 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1R,14S)-7-methyl-9-propan-2-yl-4-oxa-8,10,12,17-tetrazatetracyclo[12.2.1.02,12.06,11]heptadeca-6,8,10-trien-5-one;molecular hydrogen is sourced from PubChem (CID 176926876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).