N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride

C17H13Cl2N5O2S — CID 163452586

IUPACN-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride
SMILES[H]/N=C(\Cl)N=C(Cl)Oc1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIInChI=1S/C17H13Cl2N5O2S/c1-7-6-21-13-12-8-2-5-11(26-17(19)24-16(18)20)23-9(8)3-4-10(12)27-14(13)15(25)22-7/h2-5,7,20-21H,6H2,1H3,(H,22,25)/b20-16+,24-17?/t7-/m1/s1
InChIKeyBHUXQWDENHTLJH-OGAPHOKGSA-N
MW422.30 g/mol
LogP4.14
Rot. Bonds1

About N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride

N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride (PubChem CID 163452586) has the molecular formula C17H13Cl2N5O2S and a molecular weight of 422.30 g/mol. Its IUPAC name is N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride.

Molecular Properties

Compound NameN-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride
PubChem CID163452586
Molecular FormulaC17H13Cl2N5O2S
Molecular Weight422.30 g/mol
Exact Mass421.02
IUPAC NameN-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride
SMILES[H]/N=C(\Cl)N=C(Cl)Oc1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIInChI=1S/C17H13Cl2N5O2S/c1-7-6-21-13-12-8-2-5-11(26-17(19)24-16(18)20)23-9(8)3-4-10(12)27-14(13)15(25)22-7/h2-5,7,20-21H,6H2,1H3,(H,22,25)/b20-16+,24-17?/t7-/m1/s1
InChIKeyBHUXQWDENHTLJH-OGAPHOKGSA-N
XLogP4.14
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 118937015
(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 142431432
N-ethanimidoyl-N-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]prop-2-enimidamide
CID 171542184
(15R)-15-methyl-5-pyrimidin-5-yl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 45270159
(15R)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 118936888
(15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 118936986
(15R)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane
CID 142431340
(15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171541953
N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
CID 123603815
(15R)-5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 118936839
(15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 142431412
5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 142737507

Frequently Asked Questions

What is the IUPAC name of N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride?
The IUPAC name of N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride (CID 163452586) is N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride.
What is the SMILES notation for N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride?
The canonical SMILES for N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride is [H]/N=C(\Cl)N=C(Cl)Oc1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1.
What is the InChIKey of N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride?
The InChIKey is BHUXQWDENHTLJH-OGAPHOKGSA-N. The full InChI is InChI=1S/C17H13Cl2N5O2S/c1-7-6-21-13-12-8-2-5-11(26-17(19)24-16(18)20)23-9(8)3-4-10(12)27-14(13)15(25)22-7/h2-5,7,20-21H,6H2,1H3,(H,22,25)/b20-16+,24-17?/t7-/m1/s1.
What are the key properties of N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride?
N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride has a molecular weight of 422.30 g/mol, XLogP of 4.14, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbonochloridimidoyl-1-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]oxy]methanimidoyl chloride is sourced from PubChem (CID 163452586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).