N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide

C23H25N3O3 — CID 73023919

IUPACN,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N1N=C(C(=O)N(C)C)C(CCC=O)(c3ccccc3)C1CO2
InChIInChI=1S/C23H25N3O3/c1-16-10-11-19-18(14-16)26-20(15-29-19)23(12-7-13-27,17-8-5-4-6-9-17)21(24-26)22(28)25(2)3/h4-6,8-11,13-14,20H,7,12,15H2,1-3H3
InChIKeyMYTBZTKVXFDPTJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.94
Rot. Bonds5

About N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide

N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide (PubChem CID 73023919) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide
PubChem CID73023919
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N1N=C(C(=O)N(C)C)C(CCC=O)(c3ccccc3)C1CO2
InChIInChI=1S/C23H25N3O3/c1-16-10-11-19-18(14-16)26-20(15-29-19)23(12-7-13-27,17-8-5-4-6-9-17)21(24-26)22(28)25(2)3/h4-6,8-11,13-14,20H,7,12,15H2,1-3H3
InChIKeyMYTBZTKVXFDPTJ-UHFFFAOYSA-N
XLogP2.94
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,3aR)-3-[3-(4-acetylpiperazin-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11662966
1-[(3S,3aS)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11627449
4-[3-[(3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-3-yl]propyl]piperazin-2-one
CID 11676768
1-[(3R,3aR)-8-fluoro-3-[3-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]propyl]-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11504704
1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one
CID 143191360
1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 101377131
2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 117201770
2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
CID 82025526
N,N,6-trimethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639196
bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate
CID 23517643
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133209804

Frequently Asked Questions

What is the IUPAC name of N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide?
The IUPAC name of N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide (CID 73023919) is N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide.
What is the SMILES notation for N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide?
The canonical SMILES for N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide is Cc1ccc2c(c1)N1N=C(C(=O)N(C)C)C(CCC=O)(c3ccccc3)C1CO2.
What is the InChIKey of N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide?
The InChIKey is MYTBZTKVXFDPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-10-11-19-18(14-16)26-20(15-29-19)23(12-7-13-27,17-8-5-4-6-9-17)21(24-26)22(28)25(2)3/h4-6,8-11,13-14,20H,7,12,15H2,1-3H3.
What are the key properties of N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide?
N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide is sourced from PubChem (CID 73023919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).