7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide

C24H29FN4O4 — CID 45140350

IUPAC7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
SMILESCOc1cc2ncnc(N[C@@H](C)c3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO
InChIInChI=1S/C24H29FN4O4/c1-16(17-8-10-18(25)11-9-17)28-24-19-13-22(21(32-2)14-20(19)26-15-27-24)33-12-6-4-3-5-7-23(30)29-31/h8-11,13-16,31H,3-7,12H2,1-2H3,(H,29,30)(H,26,27,28)/t16-/m0/s1
InChIKeyKHRPCRNETLJSDS-INIZCTEOSA-N
MW456.52 g/mol
LogP4.79
Rot. Bonds12

About 7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide

7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide (PubChem CID 45140350) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is 7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
PubChem CID45140350
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
SMILESCOc1cc2ncnc(N[C@@H](C)c3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO
InChIInChI=1S/C24H29FN4O4/c1-16(17-8-10-18(25)11-9-17)28-24-19-13-22(21(32-2)14-20(19)26-15-27-24)33-12-6-4-3-5-7-23(30)29-31/h8-11,13-16,31H,3-7,12H2,1-2H3,(H,29,30)(H,26,27,28)/t16-/m0/s1
InChIKeyKHRPCRNETLJSDS-INIZCTEOSA-N
XLogP4.79
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide (CID 45140350) is 7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide is COc1cc2ncnc(N[C@@H](C)c3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO.
What is the InChIKey of 7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?
The InChIKey is KHRPCRNETLJSDS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-16(17-8-10-18(25)11-9-17)28-24-19-13-22(21(32-2)14-20(19)26-15-27-24)33-12-6-4-3-5-7-23(30)29-31/h8-11,13-16,31H,3-7,12H2,1-2H3,(H,29,30)(H,26,27,28)/t16-/m0/s1.
What are the key properties of 7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?
7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide has a molecular weight of 456.52 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide is sourced from PubChem (CID 45140350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).