[1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate

C16H19ClN8O2 — CID 142769693

IUPAC[1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OC1CN(c2nc3ncc(Cl)cc3n3nnnc23)C1)C(C)(C)C
InChIInChI=1S/C16H19ClN8O2/c1-16(2,3)23(4)15(26)27-10-7-24(8-10)13-14-20-21-22-25(14)11-5-9(17)6-18-12(11)19-13/h5-6,10H,7-8H2,1-4H3
InChIKeyFYWOPRKLSHNFSE-UHFFFAOYSA-N
MW390.84 g/mol
LogP1.78
Rot. Bonds2

About [1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate

[1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate (PubChem CID 142769693) has the molecular formula C16H19ClN8O2 and a molecular weight of 390.84 g/mol. Its IUPAC name is [1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
PubChem CID142769693
Molecular FormulaC16H19ClN8O2
Molecular Weight390.84 g/mol
Exact Mass390.13
IUPAC Name[1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OC1CN(c2nc3ncc(Cl)cc3n3nnnc23)C1)C(C)(C)C
InChIInChI=1S/C16H19ClN8O2/c1-16(2,3)23(4)15(26)27-10-7-24(8-10)13-14-20-21-22-25(14)11-5-9(17)6-18-12(11)19-13/h5-6,10H,7-8H2,1-4H3
InChIKeyFYWOPRKLSHNFSE-UHFFFAOYSA-N
XLogP1.78
TPSA101.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate with MolForge

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Related Compounds

[1-(2,7,8-trichloropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 142769689
[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 142769671
[(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 142769687
tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate
CID 131741444
tert-butyl N-[1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl]-N-methylcarbamate
CID 131741448
4-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-2-methylpiperazine-1-carboxylic acid
CID 89477418
tert-butyl 4-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-1,4-diazepane-1-carboxylate
CID 89477529
tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate
CID 123852506
tert-butyl N-[1-[2-chloro-7-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-N-methylcarbamate
CID 131741468
tert-butyl N-[(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741487
(3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine
CID 89477685
[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 91262559

Frequently Asked Questions

What is the IUPAC name of [1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate?
The IUPAC name of [1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate (CID 142769693) is [1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate is CN(C(=O)OC1CN(c2nc3ncc(Cl)cc3n3nnnc23)C1)C(C)(C)C.
What is the InChIKey of [1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate?
The InChIKey is FYWOPRKLSHNFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN8O2/c1-16(2,3)23(4)15(26)27-10-7-24(8-10)13-14-20-21-22-25(14)11-5-9(17)6-18-12(11)19-13/h5-6,10H,7-8H2,1-4H3.
What are the key properties of [1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate?
[1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate has a molecular weight of 390.84 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 142769693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).