8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one

C15H15ClN4O3 — CID 11163456

IUPAC8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one
SMILESO=C1Nc2cncc(n2)OCCCCOc2cc(Cl)ccc2N1
InChIInChI=1S/C15H15ClN4O3/c16-10-3-4-11-12(7-10)22-5-1-2-6-23-14-9-17-8-13(19-14)20-15(21)18-11/h3-4,7-9H,1-2,5-6H2,(H2,18,19,20,21)
InChIKeyRFFKYQFETYHHEE-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.33
Rot. Bonds

About 8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one

8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one (PubChem CID 11163456) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is 8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one.

Molecular Properties

Compound Name8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one
PubChem CID11163456
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Name8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one
SMILESO=C1Nc2cncc(n2)OCCCCOc2cc(Cl)ccc2N1
InChIInChI=1S/C15H15ClN4O3/c16-10-3-4-11-12(7-10)22-5-1-2-6-23-14-9-17-8-13(19-14)20-15(21)18-11/h3-4,7-9H,1-2,5-6H2,(H2,18,19,20,21)
InChIKeyRFFKYQFETYHHEE-UHFFFAOYSA-N
XLogP3.33
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one with MolForge

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Related Compounds

7-chloro-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaen-3-one
CID 11348631
8-chloro-3-oxo-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaene-18-carbonitrile
CID 11245327
8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 115098498
8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
CID 115099852
7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
CID 11784902
N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)pyridine-3-carboxamide
CID 11363905
(13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile
CID 11337725
7-chlorospiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one
CID 115097111
2,7-dichloro-10H-phenoxazine
CID 139887196
N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-6-morpholin-4-ylpyridine-3-sulfonamide
CID 11215676
11-chloro-23-ethyl-15-oxa-2,6,8,19,23,30-hexazatetracyclo[23.2.2.13,7.09,14]triaconta-1(27),3(30),4,6,9(14),10,12,25,28-nonaen-20-one
CID 11663010
8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one
CID 84667919

Frequently Asked Questions

What is the IUPAC name of 8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one?
The IUPAC name of 8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one (CID 11163456) is 8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one.
What is the SMILES notation for 8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one?
The canonical SMILES for 8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one is O=C1Nc2cncc(n2)OCCCCOc2cc(Cl)ccc2N1.
What is the InChIKey of 8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one?
The InChIKey is RFFKYQFETYHHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3/c16-10-3-4-11-12(7-10)22-5-1-2-6-23-14-9-17-8-13(19-14)20-15(21)18-11/h3-4,7-9H,1-2,5-6H2,(H2,18,19,20,21).
What are the key properties of 8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one?
8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one has a molecular weight of 334.76 g/mol, XLogP of 3.33, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one is sourced from PubChem (CID 11163456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).