carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate

C20H15Cl2N5O5 — CID 175217222

IUPACcarbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate
SMILESN#CC(=NNc1cc(Cl)c(Oc2ccc3c(c2)CCCNC3=O)c(Cl)c1)C(=O)OC(N)=O
InChIInChI=1S/C20H15Cl2N5O5/c21-14-7-11(26-27-16(9-23)19(29)32-20(24)30)8-15(22)17(14)31-12-3-4-13-10(6-12)2-1-5-25-18(13)28/h3-4,6-8,26H,1-2,5H2,(H2,24,30)(H,25,28)
InChIKeyDWUZXDMNPGPKMC-UHFFFAOYSA-N
MW476.28 g/mol
LogP3.38
Rot. Bonds5

About carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate

carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate (PubChem CID 175217222) has the molecular formula C20H15Cl2N5O5 and a molecular weight of 476.28 g/mol. Its IUPAC name is carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Namecarbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate
PubChem CID175217222
Molecular FormulaC20H15Cl2N5O5
Molecular Weight476.28 g/mol
Exact Mass475.05
IUPAC Namecarbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate
SMILESN#CC(=NNc1cc(Cl)c(Oc2ccc3c(c2)CCCNC3=O)c(Cl)c1)C(=O)OC(N)=O
InChIInChI=1S/C20H15Cl2N5O5/c21-14-7-11(26-27-16(9-23)19(29)32-20(24)30)8-15(22)17(14)31-12-3-4-13-10(6-12)2-1-5-25-18(13)28/h3-4,6-8,26H,1-2,5H2,(H2,24,30)(H,25,28)
InChIKeyDWUZXDMNPGPKMC-UHFFFAOYSA-N
XLogP3.38
TPSA155.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate?
The IUPAC name of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate (CID 175217222) is carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate.
What is the SMILES notation for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate?
The canonical SMILES for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate is N#CC(=NNc1cc(Cl)c(Oc2ccc3c(c2)CCCNC3=O)c(Cl)c1)C(=O)OC(N)=O.
What is the InChIKey of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate?
The InChIKey is DWUZXDMNPGPKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O5/c21-14-7-11(26-27-16(9-23)19(29)32-20(24)30)8-15(22)17(14)31-12-3-4-13-10(6-12)2-1-5-25-18(13)28/h3-4,6-8,26H,1-2,5H2,(H2,24,30)(H,25,28).
What are the key properties of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate?
carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate has a molecular weight of 476.28 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 175217222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).