2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one

C24H28FN7O3 — CID 145233993

IUPAC2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILES[H]/N=C/C=N\Nc1cccc(F)c1C(=O)N1CCN(C2NC(=O)c3cc(OC)ccc3N2)CCC1C
InChIInChI=1S/C24H28FN7O3/c1-15-8-11-31(24-28-19-7-6-16(35-2)14-17(19)22(33)29-24)12-13-32(15)23(34)21-18(25)4-3-5-20(21)30-27-10-9-26/h3-7,9-10,14-15,24,26,28,30H,8,11-13H2,1-2H3,(H,29,33)/b26-9+,27-10-
InChIKeyGHKCFOZQICFHPS-ADRRQTRBSA-N
MW481.53 g/mol
LogP2.56
Rot. Bonds6

About 2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one

2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 145233993) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
PubChem CID145233993
Molecular FormulaC24H28FN7O3
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Name2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILES[H]/N=C/C=N\Nc1cccc(F)c1C(=O)N1CCN(C2NC(=O)c3cc(OC)ccc3N2)CCC1C
InChIInChI=1S/C24H28FN7O3/c1-15-8-11-31(24-28-19-7-6-16(35-2)14-17(19)22(33)29-24)12-13-32(15)23(34)21-18(25)4-3-5-20(21)30-27-10-9-26/h3-7,9-10,14-15,24,26,28,30H,8,11-13H2,1-2H3,(H,29,33)/b26-9+,27-10-
InChIKeyGHKCFOZQICFHPS-ADRRQTRBSA-N
XLogP2.56
TPSA122.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone
CID 126500279
methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate
CID 144862174
[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone
CID 163426922
2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one
CID 126500236
[2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
CID 129179387
S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate
CID 172933001
(2-fluoro-4-methoxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 103709651
(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid
CID 89369782
(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985870
(2-fluoro-6-hydroxyphenyl)-[4-(3-methoxyanilino)piperidin-1-yl]methanone
CID 100616310
(2,4-dimethylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103687923
(2,6-dimethoxyphenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 142809150

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (CID 145233993) is 2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is [H]/N=C/C=N\Nc1cccc(F)c1C(=O)N1CCN(C2NC(=O)c3cc(OC)ccc3N2)CCC1C.
What is the InChIKey of 2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is GHKCFOZQICFHPS-ADRRQTRBSA-N. The full InChI is InChI=1S/C24H28FN7O3/c1-15-8-11-31(24-28-19-7-6-16(35-2)14-17(19)22(33)29-24)12-13-32(15)23(34)21-18(25)4-3-5-20(21)30-27-10-9-26/h3-7,9-10,14-15,24,26,28,30H,8,11-13H2,1-2H3,(H,29,33)/b26-9+,27-10-.
What are the key properties of 2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 481.53 g/mol, XLogP of 2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 145233993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).