4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one

C19H16ClF2N3O2S — CID 88866514

IUPAC4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one
SMILES[C-]#[N+]c1c(N2CCOCC2)sc2c1C(c1c(F)cc(Cl)cc1F)CCNC2=O
InChIInChI=1S/C19H16ClF2N3O2S/c1-23-16-15-11(14-12(21)8-10(20)9-13(14)22)2-3-24-18(26)17(15)28-19(16)25-4-6-27-7-5-25/h8-9,11H,2-7H2,(H,24,26)
InChIKeyOFGPAONMJCPGQW-UHFFFAOYSA-N
MW423.87 g/mol
LogP4.33
Rot. Bonds2

About 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one

4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one (PubChem CID 88866514) has the molecular formula C19H16ClF2N3O2S and a molecular weight of 423.87 g/mol. Its IUPAC name is 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one.

Molecular Properties

Compound Name4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one
PubChem CID88866514
Molecular FormulaC19H16ClF2N3O2S
Molecular Weight423.87 g/mol
Exact Mass423.06
IUPAC Name4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one
SMILES[C-]#[N+]c1c(N2CCOCC2)sc2c1C(c1c(F)cc(Cl)cc1F)CCNC2=O
InChIInChI=1S/C19H16ClF2N3O2S/c1-23-16-15-11(14-12(21)8-10(20)9-13(14)22)2-3-24-18(26)17(15)28-19(16)25-4-6-27-7-5-25/h8-9,11H,2-7H2,(H,24,26)
InChIKeyOFGPAONMJCPGQW-UHFFFAOYSA-N
XLogP4.33
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?
The IUPAC name of 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one (CID 88866514) is 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one.
What is the SMILES notation for 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?
The canonical SMILES for 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one is [C-]#[N+]c1c(N2CCOCC2)sc2c1C(c1c(F)cc(Cl)cc1F)CCNC2=O.
What is the InChIKey of 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?
The InChIKey is OFGPAONMJCPGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O2S/c1-23-16-15-11(14-12(21)8-10(20)9-13(14)22)2-3-24-18(26)17(15)28-19(16)25-4-6-27-7-5-25/h8-9,11H,2-7H2,(H,24,26).
What are the key properties of 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?
4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one has a molecular weight of 423.87 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one is sourced from PubChem (CID 88866514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).