N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide

C26H28N4O5 — CID 171841027

IUPACN-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide
SMILESC=CCC1(O)CNCC(C(=O)NC(C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2)OC1
InChIInChI=1S/C26H28N4O5/c1-3-10-26(33)15-28-14-23(34-16-26)24(31)29-20(13-27)11-17-4-6-18(7-5-17)19-8-9-22-21(12-19)30(2)25(32)35-22/h3-9,12,20,23,28,33H,1,10-11,14-16H2,2H3,(H,29,31)
InChIKeyZVBBJTVVPKCSPJ-UHFFFAOYSA-N
MW476.53 g/mol
LogP1.64
Rot. Bonds7

About N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide

N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide (PubChem CID 171841027) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide
PubChem CID171841027
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC NameN-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide
SMILESC=CCC1(O)CNCC(C(=O)NC(C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2)OC1
InChIInChI=1S/C26H28N4O5/c1-3-10-26(33)15-28-14-23(34-16-26)24(31)29-20(13-27)11-17-4-6-18(7-5-17)19-8-9-22-21(12-19)30(2)25(32)35-22/h3-9,12,20,23,28,33H,1,10-11,14-16H2,2H3,(H,29,31)
InChIKeyZVBBJTVVPKCSPJ-UHFFFAOYSA-N
XLogP1.64
TPSA129.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide?
The IUPAC name of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide (CID 171841027) is N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide?
The canonical SMILES for N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide is C=CCC1(O)CNCC(C(=O)NC(C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2)OC1.
What is the InChIKey of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide?
The InChIKey is ZVBBJTVVPKCSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-3-10-26(33)15-28-14-23(34-16-26)24(31)29-20(13-27)11-17-4-6-18(7-5-17)19-8-9-22-21(12-19)30(2)25(32)35-22/h3-9,12,20,23,28,33H,1,10-11,14-16H2,2H3,(H,29,31).
What are the key properties of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide?
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-prop-2-enyl-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 171841027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).