N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide

C27H26N4O3 — CID 40790989

IUPACN-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCCN1C[C@H](CN(C)C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C27H26N4O3/c1-3-30-18-20(34-24-16-10-9-15-23(24)30)17-29(2)27(33)25-21-13-7-8-14-22(21)26(32)31(28-25)19-11-5-4-6-12-19/h4-16,20H,3,17-18H2,1-2H3/t20-/m0/s1
InChIKeyCWQCYCVUGQZYQW-FQEVSTJZSA-N
MW454.53 g/mol
LogP3.75
Rot. Bonds5

About N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide

N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 40790989) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID40790989
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC NameN-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCCN1C[C@H](CN(C)C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C27H26N4O3/c1-3-30-18-20(34-24-16-10-9-15-23(24)30)17-29(2)27(33)25-21-13-7-8-14-22(21)26(32)31(28-25)19-11-5-4-6-12-19/h4-16,20H,3,17-18H2,1-2H3/t20-/m0/s1
InChIKeyCWQCYCVUGQZYQW-FQEVSTJZSA-N
XLogP3.75
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 17450157
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 95148808
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide
CID 41283047
3,5-diacetamido-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylbenzamide
CID 18204760
3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
CID 24551459
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 95147952
2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 41236700
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94018336
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 95142790
(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 94033106
4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 31645193

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide (CID 40790989) is N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide is CCN1C[C@H](CN(C)C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)Oc2ccccc21.
What is the InChIKey of N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is CWQCYCVUGQZYQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-3-30-18-20(34-24-16-10-9-15-23(24)30)17-29(2)27(33)25-21-13-7-8-14-22(21)26(32)31(28-25)19-11-5-4-6-12-19/h4-16,20H,3,17-18H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide?
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 40790989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).