N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide

C20H16ClF2N3O2 — CID 59706278

IUPACN-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide
SMILESCC(=O)N[C@H]1CCCN2c3c(cc(F)c(C#N)c3Cl)Oc3cccc(F)c3[C@H]12
InChIInChI=1S/C20H16ClF2N3O2/c1-10(27)25-14-5-3-7-26-19(14)17-12(22)4-2-6-15(17)28-16-8-13(23)11(9-24)18(21)20(16)26/h2,4,6,8,14,19H,3,5,7H2,1H3,(H,25,27)/t14-,19-/m0/s1
InChIKeyGLTXHAPSUJIWKX-LIRRHRJNSA-N
MW403.82 g/mol
LogP4.44
Rot. Bonds1

About N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide

N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide (PubChem CID 59706278) has the molecular formula C20H16ClF2N3O2 and a molecular weight of 403.82 g/mol. Its IUPAC name is N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide.

Molecular Properties

Compound NameN-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide
PubChem CID59706278
Molecular FormulaC20H16ClF2N3O2
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC NameN-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide
SMILESCC(=O)N[C@H]1CCCN2c3c(cc(F)c(C#N)c3Cl)Oc3cccc(F)c3[C@H]12
InChIInChI=1S/C20H16ClF2N3O2/c1-10(27)25-14-5-3-7-26-19(14)17-12(22)4-2-6-15(17)28-16-8-13(23)11(9-24)18(21)20(16)26/h2,4,6,8,14,19H,3,5,7H2,1H3,(H,25,27)/t14-,19-/m0/s1
InChIKeyGLTXHAPSUJIWKX-LIRRHRJNSA-N
XLogP4.44
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide with MolForge

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Related Compounds

N-[(6S,7R)-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 24852429
N-[(6S,7R)-19-cyano-17-fluoro-18-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 143649662
N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide
CID 87537741
N-[(6R,7R)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 86599857
propan-2-yl N-[(6S,7S)-18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl]carbamate
CID 68675556
propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate
CID 68675555
2,2,2-trifluoro-N-[(7R)-17-fluoro-18-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]acetamide
CID 143649656
N-[(6S,7S)-18-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537322
chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
CID 68674076
2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
CID 96534911
2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile
CID 154786225
6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile
CID 86682991

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide?
The IUPAC name of N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide (CID 59706278) is N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide.
What is the SMILES notation for N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide?
The canonical SMILES for N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide is CC(=O)N[C@H]1CCCN2c3c(cc(F)c(C#N)c3Cl)Oc3cccc(F)c3[C@H]12.
What is the InChIKey of N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide?
The InChIKey is GLTXHAPSUJIWKX-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H16ClF2N3O2/c1-10(27)25-14-5-3-7-26-19(14)17-12(22)4-2-6-15(17)28-16-8-13(23)11(9-24)18(21)20(16)26/h2,4,6,8,14,19H,3,5,7H2,1H3,(H,25,27)/t14-,19-/m0/s1.
What are the key properties of N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide?
N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide has a molecular weight of 403.82 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide is sourced from PubChem (CID 59706278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).