N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide

C22H21FN4O2 — CID 174533071

IUPACN-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide
SMILES[H]/N=C(\C[C@@H](C)NC(=O)C1CC1)c1nc(-c2ccccc2O)nc2ccc(F)cc12
InChIInChI=1S/C22H21FN4O2/c1-12(25-22(29)13-6-7-13)10-17(24)20-16-11-14(23)8-9-18(16)26-21(27-20)15-4-2-3-5-19(15)28/h2-5,8-9,11-13,24,28H,6-7,10H2,1H3,(H,25,29)/b24-17+/t12-/m1/s1
InChIKeyKQCXGEAZHPFYGI-UFMFNWEASA-N
MW392.43 g/mol
LogP3.81
Rot. Bonds6

About N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide

N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide (PubChem CID 174533071) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide
PubChem CID174533071
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC NameN-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide
SMILES[H]/N=C(\C[C@@H](C)NC(=O)C1CC1)c1nc(-c2ccccc2O)nc2ccc(F)cc12
InChIInChI=1S/C22H21FN4O2/c1-12(25-22(29)13-6-7-13)10-17(24)20-16-11-14(23)8-9-18(16)26-21(27-20)15-4-2-3-5-19(15)28/h2-5,8-9,11-13,24,28H,6-7,10H2,1H3,(H,25,29)/b24-17+/t12-/m1/s1
InChIKeyKQCXGEAZHPFYGI-UFMFNWEASA-N
XLogP3.81
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate
CID 174546999
1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 135984599
2-[6-fluoro-4-(3-methylbutylamino)quinazolin-2-yl]phenol;methanamine
CID 143244887
bis((2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one);hydrochloride
CID 158205493
(2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen
CID 161039660
tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 136658391
3-[(4-phenylcyclohexanecarbonyl)amino]butanoic acid
CID 119221631
2-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)phenol;pyridine-4-carboxamide
CID 143244744
N-[(2S)-4-phenylbutan-2-yl]cyclopropanecarboxamide
CID 844321
1-benzoyl-N-butan-2-yl-6-(4-fluorophenyl)piperidine-3-carboxamide
CID 46041495
6-fluoro-2-(2-hydroxyphenyl)-3-[(2S)-2-phenylpropyl]quinazolin-4-one
CID 135546074
2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate
CID 174571503

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide (CID 174533071) is N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide is [H]/N=C(\C[C@@H](C)NC(=O)C1CC1)c1nc(-c2ccccc2O)nc2ccc(F)cc12.
What is the InChIKey of N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide?
The InChIKey is KQCXGEAZHPFYGI-UFMFNWEASA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-12(25-22(29)13-6-7-13)10-17(24)20-16-11-14(23)8-9-18(16)26-21(27-20)15-4-2-3-5-19(15)28/h2-5,8-9,11-13,24,28H,6-7,10H2,1H3,(H,25,29)/b24-17+/t12-/m1/s1.
What are the key properties of N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide?
N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 174533071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).