18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide

C24H22ClN3O4 — CID 78140360

IUPAC18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide
SMILESN#CC1(NC(=O)C2Cc3ccc(c(Cl)c3)OCC=CCOc3cccc(c3)C(=O)N2)CC1
InChIInChI=1S/C24H22ClN3O4/c25-19-12-16-6-7-21(19)32-11-2-1-10-31-18-5-3-4-17(14-18)22(29)27-20(13-16)23(30)28-24(15-26)8-9-24/h1-7,12,14,20H,8-11,13H2,(H,27,29)(H,28,30)
InChIKeyYALCWNGAVUSSRY-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.18
Rot. Bonds2

About 18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide

18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide (PubChem CID 78140360) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is 18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide.

Molecular Properties

Compound Name18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide
PubChem CID78140360
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide
SMILESN#CC1(NC(=O)C2Cc3ccc(c(Cl)c3)OCC=CCOc3cccc(c3)C(=O)N2)CC1
InChIInChI=1S/C24H22ClN3O4/c25-19-12-16-6-7-21(19)32-11-2-1-10-31-18-5-3-4-17(14-18)22(29)27-20(13-16)23(30)28-24(15-26)8-9-24/h1-7,12,14,20H,8-11,13H2,(H,27,29)(H,28,30)
InChIKeyYALCWNGAVUSSRY-UHFFFAOYSA-N
XLogP3.18
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide with MolForge

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Related Compounds

(3S)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6,8,10,14,18,21-heptaene-3-carboxamide
CID 123747441
(3S)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6,8,10,14,18,21-heptaene-3-carboxamide
CID 123447909
(3S,14Z)-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
CID 134146986
19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
CID 78140628
(3S)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
CID 71656943
(3S)-8-chloro-N-(1-cyanocyclopropyl)-19-iodo-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
CID 71656755
[(3S)-19-chloro-8-fluoro-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaen-3-yl] N-(1-cyanocyclopropyl)carbamate
CID 118936436
methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate
CID 155649119
(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid
CID 141278720
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 142725121
N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 140614976
N-(1-cyanocyclohexyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 60704683

Frequently Asked Questions

What is the IUPAC name of 18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide?
The IUPAC name of 18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide (CID 78140360) is 18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide.
What is the SMILES notation for 18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide?
The canonical SMILES for 18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide is N#CC1(NC(=O)C2Cc3ccc(c(Cl)c3)OCC=CCOc3cccc(c3)C(=O)N2)CC1.
What is the InChIKey of 18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide?
The InChIKey is YALCWNGAVUSSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c25-19-12-16-6-7-21(19)32-11-2-1-10-31-18-5-3-4-17(14-18)22(29)27-20(13-16)23(30)28-24(15-26)8-9-24/h1-7,12,14,20H,8-11,13H2,(H,27,29)(H,28,30).
What are the key properties of 18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide?
18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide is sourced from PubChem (CID 78140360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).