4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide

C21H26N4O5 — CID 23328143

IUPAC4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)CCCn1c(=O)oc3cc([N+](=O)[O-])ccc31)C2
InChIInChI=1S/C21H26N4O5/c1-20(2)13-8-9-21(20,3)17(11-13)22-23-18(26)5-4-10-24-15-7-6-14(25(28)29)12-16(15)30-19(24)27/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,23,26)/b22-17+/t13-,21-/m0/s1
InChIKeyDVLAJDDJAWVJMR-BKNKWBRWSA-N
MW414.46 g/mol
LogP3.60
Rot. Bonds6

About 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide (PubChem CID 23328143) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide.

Molecular Properties

Compound Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
PubChem CID23328143
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)CCCn1c(=O)oc3cc([N+](=O)[O-])ccc31)C2
InChIInChI=1S/C21H26N4O5/c1-20(2)13-8-9-21(20,3)17(11-13)22-23-18(26)5-4-10-24-15-7-6-14(25(28)29)12-16(15)30-19(24)27/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,23,26)/b22-17+/t13-,21-/m0/s1
InChIKeyDVLAJDDJAWVJMR-BKNKWBRWSA-N
XLogP3.60
TPSA119.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
The IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide (CID 23328143) is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide.
What is the SMILES notation for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
The canonical SMILES for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)CCCn1c(=O)oc3cc([N+](=O)[O-])ccc31)C2.
What is the InChIKey of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
The InChIKey is DVLAJDDJAWVJMR-BKNKWBRWSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-20(2)13-8-9-21(20,3)17(11-13)22-23-18(26)5-4-10-24-15-7-6-14(25(28)29)12-16(15)30-19(24)27/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,23,26)/b22-17+/t13-,21-/m0/s1.
What are the key properties of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide has a molecular weight of 414.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide is sourced from PubChem (CID 23328143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).