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

C16H14ClN5O3 — CID 11245327

IUPAC8-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
SMILESN#Cc1ncc2nc1OCCCCOc1cc(Cl)ccc1NC(=O)N2
InChIInChI=1S/C16H14ClN5O3/c17-10-3-4-11-13(7-10)24-5-1-2-6-25-15-12(8-18)19-9-14(21-15)22-16(23)20-11/h3-4,7,9H,1-2,5-6H2,(H2,20,21,22,23)
InChIKeyOREINPWYHNECMD-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.20
Rot. Bonds

About 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

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 (PubChem CID 11245327) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID11245327
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name8-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
SMILESN#Cc1ncc2nc1OCCCCOc1cc(Cl)ccc1NC(=O)N2
InChIInChI=1S/C16H14ClN5O3/c17-10-3-4-11-13(7-10)24-5-1-2-6-25-15-12(8-18)19-9-14(21-15)22-16(23)20-11/h3-4,7,9H,1-2,5-6H2,(H2,20,21,22,23)
InChIKeyOREINPWYHNECMD-UHFFFAOYSA-N
XLogP3.20
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
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
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
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
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-3,3-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
2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
CID 84618320
4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carbonitrile
CID 84661392
7-chlorospiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one
CID 115097111
5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile
CID 68555719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ncc2nc1OCCCCOc1cc(Cl)ccc1NC(=O)N2.
What is the InChIKey of 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?
The InChIKey is OREINPWYHNECMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c17-10-3-4-11-13(7-10)24-5-1-2-6-25-15-12(8-18)19-9-14(21-15)22-16(23)20-11/h3-4,7,9H,1-2,5-6H2,(H2,20,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 359.77 g/mol, XLogP of 3.20, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11245327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).