(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

C24H23ClIN3O4 — CID 71656755

IUPAC(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
SMILESN#CC1(NC(=O)[C@@H]2Cc3ccc(c(I)c3)OCCCCOc3ccc(Cl)cc3C(=O)N2)CC1
InChIInChI=1S/C24H23ClIN3O4/c25-16-4-6-20-17(13-16)22(30)28-19(23(31)29-24(14-27)7-8-24)12-15-3-5-21(18(26)11-15)33-10-2-1-9-32-20/h3-6,11,13,19H,1-2,7-10,12H2,(H,28,30)(H,29,31)/t19-/m0/s1
InChIKeyXXGGSNZGXONORC-IBGZPJMESA-N
MW579.82 g/mol
LogP4.01
Rot. Bonds2

About (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

(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 (PubChem CID 71656755) has the molecular formula C24H23ClIN3O4 and a molecular weight of 579.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71656755
Molecular FormulaC24H23ClIN3O4
Molecular Weight579.82 g/mol
Exact Mass579.04
IUPAC Name(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
SMILESN#CC1(NC(=O)[C@@H]2Cc3ccc(c(I)c3)OCCCCOc3ccc(Cl)cc3C(=O)N2)CC1
InChIInChI=1S/C24H23ClIN3O4/c25-16-4-6-20-17(13-16)22(30)28-19(23(31)29-24(14-27)7-8-24)12-15-3-5-21(18(26)11-15)33-10-2-1-9-32-20/h3-6,11,13,19H,1-2,7-10,12H2,(H,28,30)(H,29,31)/t19-/m0/s1
InChIKeyXXGGSNZGXONORC-IBGZPJMESA-N
XLogP4.01
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.82
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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)-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)-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
(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
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
(12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
CID 110066940
5-chloro-N-(1-cyanocyclohexyl)-2-iodobenzamide
CID 86986055
(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 86692780
14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069039
(12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
CID 110066942

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1(NC(=O)[C@@H]2Cc3ccc(c(I)c3)OCCCCOc3ccc(Cl)cc3C(=O)N2)CC1.
What is the InChIKey of (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?
The InChIKey is XXGGSNZGXONORC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23ClIN3O4/c25-16-4-6-20-17(13-16)22(30)28-19(23(31)29-24(14-27)7-8-24)12-15-3-5-21(18(26)11-15)33-10-2-1-9-32-20/h3-6,11,13,19H,1-2,7-10,12H2,(H,28,30)(H,29,31)/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 579.82 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71656755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).