1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

C23H22FN5O3 — CID 133475983

IUPAC1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cc(C)nc(-c3ccc([N+](=O)[O-])cc3)n2)c2ccc(F)cc2C1
InChIInChI=1S/C23H22FN5O3/c1-14-11-22(27-23(25-14)16-3-6-19(7-4-16)29(31)32)26-21-9-10-28(15(2)30)13-17-12-18(24)5-8-20(17)21/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,25,26,27)
InChIKeyMJCFFHDPHDMOLZ-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.40
Rot. Bonds4

About 1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 133475983) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
PubChem CID133475983
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cc(C)nc(-c3ccc([N+](=O)[O-])cc3)n2)c2ccc(F)cc2C1
InChIInChI=1S/C23H22FN5O3/c1-14-11-22(27-23(25-14)16-3-6-19(7-4-16)29(31)32)26-21-9-10-28(15(2)30)13-17-12-18(24)5-8-20(17)21/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,25,26,27)
InChIKeyMJCFFHDPHDMOLZ-UHFFFAOYSA-N
XLogP4.40
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone 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-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475844
1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475974
1-[8-fluoro-5-[(5-methylpyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475856
1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475965
6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N,N-dimethylpyridine-3-carboxamide
CID 133475874
1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476129
6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide
CID 133476108
1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 124886452
1-[5-(1,3-benzothiazol-2-ylamino)-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476005
1-[(5R)-8-fluoro-5-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 124887792
1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476083
1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476078

Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The IUPAC name of 1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (CID 133475983) is 1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.
What is the SMILES notation for 1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The canonical SMILES for 1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is CC(=O)N1CCC(Nc2cc(C)nc(-c3ccc([N+](=O)[O-])cc3)n2)c2ccc(F)cc2C1.
What is the InChIKey of 1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The InChIKey is MJCFFHDPHDMOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-14-11-22(27-23(25-14)16-3-6-19(7-4-16)29(31)32)26-21-9-10-28(15(2)30)13-17-12-18(24)5-8-20(17)21/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,25,26,27).
What are the key properties of 1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 435.46 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 133475983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).