N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide

C27H27N5O5 — CID 178062438

IUPACN-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
SMILESC=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)OCC(=O)N4)cccc2c1=O)C(=O)N(C)C(C)(C)C
InChIInChI=1S/C27H27N5O5/c1-15(25(35)31(6)27(3,4)5)29-24(34)16(2)32-14-28-23-18(8-7-9-19(23)26(32)36)17-10-11-20-21(12-17)37-13-22(33)30-20/h7-12,14H,1-2,13H2,3-6H3,(H,29,34)(H,30,33)
InChIKeyNRWDHNFKMUJTKS-UHFFFAOYSA-N
MW501.54 g/mol
LogP2.75
Rot. Bonds5

About N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide

N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide (PubChem CID 178062438) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide.

Molecular Properties

Compound NameN-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
PubChem CID178062438
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC NameN-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
SMILESC=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)OCC(=O)N4)cccc2c1=O)C(=O)N(C)C(C)(C)C
InChIInChI=1S/C27H27N5O5/c1-15(25(35)31(6)27(3,4)5)29-24(34)16(2)32-14-28-23-18(8-7-9-19(23)26(32)36)17-10-11-20-21(12-17)37-13-22(33)30-20/h7-12,14H,1-2,13H2,3-6H3,(H,29,34)(H,30,33)
InChIKeyNRWDHNFKMUJTKS-UHFFFAOYSA-N
XLogP2.75
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
CID 176709040
N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
CID 178062445
N-ethyl-N-methyl-2-[2-[8-(2-methylindazol-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
CID 178062481
2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide
CID 178062446
2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide
CID 178062398
2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide
CID 176709090
2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696194
6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472682
6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472754
N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyridine-2-carboxamide
CID 56587899
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 79290683
N-(3-oxo-4H-1,4-benzoxazin-7-yl)quinoline-8-carboxamide
CID 59802648

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?
The IUPAC name of N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide (CID 178062438) is N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide.
What is the SMILES notation for N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?
The canonical SMILES for N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide is C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)OCC(=O)N4)cccc2c1=O)C(=O)N(C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?
The InChIKey is NRWDHNFKMUJTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-15(25(35)31(6)27(3,4)5)29-24(34)16(2)32-14-28-23-18(8-7-9-19(23)26(32)36)17-10-11-20-21(12-17)37-13-22(33)30-20/h7-12,14H,1-2,13H2,3-6H3,(H,29,34)(H,30,33).
What are the key properties of N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?
N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide has a molecular weight of 501.54 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide is sourced from PubChem (CID 178062438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).