N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide

C25H19N3O5 — CID 90154900

IUPACN-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
SMILESCc1cc(C)c2c(=O)c(/C=N/NC(=O)c3ccc4c(=O)oc5ccc(C)n5c4c3)coc2c1
InChIInChI=1S/C25H19N3O5/c1-13-8-14(2)22-20(9-13)32-12-17(23(22)29)11-26-27-24(30)16-5-6-18-19(10-16)28-15(3)4-7-21(28)33-25(18)31/h4-12H,1-3H3,(H,27,30)/b26-11+
InChIKeyXVNLUHZYBUUBAH-KBKYJPHKSA-N
MW441.44 g/mol
LogP3.84
Rot. Bonds3

About N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide

N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide (PubChem CID 90154900) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
PubChem CID90154900
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC NameN-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
SMILESCc1cc(C)c2c(=O)c(/C=N/NC(=O)c3ccc4c(=O)oc5ccc(C)n5c4c3)coc2c1
InChIInChI=1S/C25H19N3O5/c1-13-8-14(2)22-20(9-13)32-12-17(23(22)29)11-26-27-24(30)16-5-6-18-19(10-16)28-15(3)4-7-21(28)33-25(18)31/h4-12H,1-3H3,(H,27,30)/b26-11+
InChIKeyXVNLUHZYBUUBAH-KBKYJPHKSA-N
XLogP3.84
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The IUPAC name of N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide (CID 90154900) is N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The canonical SMILES for N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide is Cc1cc(C)c2c(=O)c(/C=N/NC(=O)c3ccc4c(=O)oc5ccc(C)n5c4c3)coc2c1.
What is the InChIKey of N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The InChIKey is XVNLUHZYBUUBAH-KBKYJPHKSA-N. The full InChI is InChI=1S/C25H19N3O5/c1-13-8-14(2)22-20(9-13)32-12-17(23(22)29)11-26-27-24(30)16-5-6-18-19(10-16)28-15(3)4-7-21(28)33-25(18)31/h4-12H,1-3H3,(H,27,30)/b26-11+.
What are the key properties of N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide is sourced from PubChem (CID 90154900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).