[(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

C24H23ClFN3O5 — CID 118936436

IUPAC[(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
SMILESN#CC1(NC(=O)O[C@H]2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(F)cc3C(=O)N2)CC1
InChIInChI=1S/C24H23ClFN3O5/c25-18-11-15-3-5-20(18)33-10-2-1-9-32-19-6-4-16(26)13-17(19)22(30)28-21(12-15)34-23(31)29-24(14-27)7-8-24/h3-6,11,13,21H,1-2,7-10,12H2,(H,28,30)(H,29,31)/t21-/m0/s1
InChIKeyGQFPEMREDJZRDH-NRFANRHFSA-N
MW487.92 g/mol
LogP4.11
Rot. Bonds2

About [(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

[(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 (PubChem CID 118936436) has the molecular formula C24H23ClFN3O5 and a molecular weight of 487.92 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118936436
Molecular FormulaC24H23ClFN3O5
Molecular Weight487.92 g/mol
Exact Mass487.13
IUPAC Name[(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
SMILESN#CC1(NC(=O)O[C@H]2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(F)cc3C(=O)N2)CC1
InChIInChI=1S/C24H23ClFN3O5/c25-18-11-15-3-5-20(18)33-10-2-1-9-32-19-6-4-16(26)13-17(19)22(30)28-21(12-15)34-23(31)29-24(14-27)7-8-24/h3-6,11,13,21H,1-2,7-10,12H2,(H,28,30)(H,29,31)/t21-/m0/s1
InChIKeyGQFPEMREDJZRDH-NRFANRHFSA-N
XLogP4.11
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 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)-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-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
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
(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
trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619433
14-chloro-1'-(2,5-difluorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069184
N-(1-cyanocyclopentyl)-4-fluorobenzamide
CID 60660161
8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82241492
6-fluoro-2,3-dihydro-1,3-benzoxazin-4-one
CID 172601912

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is N#CC1(NC(=O)O[C@H]2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(F)cc3C(=O)N2)CC1.
What is the InChIKey of [(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?
The InChIKey is GQFPEMREDJZRDH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23ClFN3O5/c25-18-11-15-3-5-20(18)33-10-2-1-9-32-19-6-4-16(26)13-17(19)22(30)28-21(12-15)34-23(31)29-24(14-27)7-8-24/h3-6,11,13,21H,1-2,7-10,12H2,(H,28,30)(H,29,31)/t21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 487.92 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118936436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).