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

C16H17ClN4O3 — CID 11348631

IUPAC7-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
SMILESO=C1Nc2cncc(n2)OCCCCCOc2ccc(Cl)cc2N1
InChIInChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)
InChIKeyJRSWWYITYIOHOP-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.72
Rot. Bonds

About 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

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 (PubChem CID 11348631) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID11348631
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name7-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
SMILESO=C1Nc2cncc(n2)OCCCCCOc2ccc(Cl)cc2N1
InChIInChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)
InChIKeyJRSWWYITYIOHOP-UHFFFAOYSA-N
XLogP3.72
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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
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
7-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099122
6-chloro-12-(3-imidazol-1-ylpropanoyl)-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 110066028
6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 133073599
6-chloro-12-[(1-methylimidazol-2-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 133073541
15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133069095
6-chlorospiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one
CID 115097029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2cncc(n2)OCCCCCOc2ccc(Cl)cc2N1.
What is the InChIKey of 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?
The InChIKey is JRSWWYITYIOHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 348.79 g/mol, XLogP of 3.72, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11348631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).