7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen

C16H20N2O2 — CID 164872654

IUPAC7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen
SMILES[H][H].c1c2c(cc3c4c([nH]c13)C1CCCN(CC4)C1)OCO2
InChIInChI=1S/C16H18N2O2.H2/c1-2-10-8-18(4-1)5-3-11-12-6-14-15(20-9-19-14)7-13(12)17-16(10)11;/h6-7,10,17H,1-5,8-9H2;1H
InChIKeyJGRKVQHZCKTSEU-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.88
Rot. Bonds

About 7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen

7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen (PubChem CID 164872654) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen.

Molecular Properties

Compound Name7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen
PubChem CID164872654
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen
SMILES[H][H].c1c2c(cc3c4c([nH]c13)C1CCCN(CC4)C1)OCO2
InChIInChI=1S/C16H18N2O2.H2/c1-2-10-8-18(4-1)5-3-11-12-6-14-15(20-9-19-14)7-13(12)17-16(10)11;/h6-7,10,17H,1-5,8-9H2;1H
InChIKeyJGRKVQHZCKTSEU-UHFFFAOYSA-N
XLogP2.88
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-methoxy-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
CID 164872491
6-(trifluoromethyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
CID 170406532
(1S)-7-methyl-3,12-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
CID 124581684
5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one
CID 10588038
(8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene
CID 51352358
N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
CID 11337242
ethyl 3-(1,3-benzodioxole-5-carbonyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640451
3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 42456274
5,7-dioxa-11,15,20-triazahexacyclo[10.10.0.02,10.04,8.013,17.018,22]docosa-1(22),2,4(8),9,12,17-hexaene-14,16,19,21-tetrone
CID 11494023
2-(1,3-benzodioxol-5-yloxy)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 126418545
8-oxo-5H-[1,3]dioxolo[4,5-g]quinoline-6-carboxylic acid
CID 63376945
8-hydroxy-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 54726414

Frequently Asked Questions

What is the IUPAC name of 7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen?
The IUPAC name of 7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen (CID 164872654) is 7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen.
What is the SMILES notation for 7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen?
The canonical SMILES for 7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen is [H][H].c1c2c(cc3c4c([nH]c13)C1CCCN(CC4)C1)OCO2.
What is the InChIKey of 7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen?
The InChIKey is JGRKVQHZCKTSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.H2/c1-2-10-8-18(4-1)5-3-11-12-6-14-15(20-9-19-14)7-13(12)17-16(10)11;/h6-7,10,17H,1-5,8-9H2;1H.
What are the key properties of 7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen?
7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen has a molecular weight of 272.35 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dioxa-3,16-diazapentacyclo[14.3.1.02,13.04,12.06,10]icosa-2(13),4,6(10),11-tetraene;molecular hydrogen is sourced from PubChem (CID 164872654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).