[(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide

C18H11ClF2N4OS — CID 153284977

IUPAC[(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide
SMILESN#C/N=[S@@]1\c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(Cl)cc3n12
InChIInChI=1S/C18H11ClF2N4OS/c19-9-4-5-10-11(6-9)25-12-7-15(17(25)24-10)27(23-8-22)14-3-1-2-13(16(12)14)26-18(20)21/h1-6,12,15,18H,7H2/t12-,15-,27-/m1/s1
InChIKeyFGDBIYYHYZKXBX-YFXXDRJJSA-N
MW404.83 g/mol
LogP4.98
Rot. Bonds2

About [(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide

[(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide (PubChem CID 153284977) has the molecular formula C18H11ClF2N4OS and a molecular weight of 404.83 g/mol. Its IUPAC name is [(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide.

Molecular Properties

Compound Name[(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide
PubChem CID153284977
Molecular FormulaC18H11ClF2N4OS
Molecular Weight404.83 g/mol
Exact Mass404.03
IUPAC Name[(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide
SMILESN#C/N=[S@@]1\c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(Cl)cc3n12
InChIInChI=1S/C18H11ClF2N4OS/c19-9-4-5-10-11(6-9)25-12-7-15(17(25)24-10)27(23-8-22)14-3-1-2-13(16(12)14)26-18(20)21/h1-6,12,15,18H,7H2/t12-,15-,27-/m1/s1
InChIKeyFGDBIYYHYZKXBX-YFXXDRJJSA-N
XLogP4.98
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide with MolForge

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Related Compounds

(1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 138549282
ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate
CID 140815190
(1S,11S)-5-chloro-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 140815188
(3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 131979048
1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 131964215
(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 175999013
(1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane
CID 171806201
3-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]cyclobutane-1-carbonitrile
CID 171805764
(1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 147781350
(1R,11R)-18-(difluoromethoxy)-5-iodo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171806008
18-(difluoromethoxy)-12-methyl-5-[2-(3-oxocyclobutyl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174343110
(1R)-18-(difluoromethoxy)-12-methyl-5-pent-1-ynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174340625

Frequently Asked Questions

What is the IUPAC name of [(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide?
The IUPAC name of [(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide (CID 153284977) is [(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide.
What is the SMILES notation for [(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide?
The canonical SMILES for [(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide is N#C/N=[S@@]1\c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(Cl)cc3n12.
What is the InChIKey of [(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide?
The InChIKey is FGDBIYYHYZKXBX-YFXXDRJJSA-N. The full InChI is InChI=1S/C18H11ClF2N4OS/c19-9-4-5-10-11(6-9)25-12-7-15(17(25)24-10)27(23-8-22)14-3-1-2-13(16(12)14)26-18(20)21/h1-6,12,15,18H,7H2/t12-,15-,27-/m1/s1.
What are the key properties of [(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide?
[(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide has a molecular weight of 404.83 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide is sourced from PubChem (CID 153284977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).