2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one

C18H16Cl2FN3O — CID 135809496

IUPAC2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](N[C@@H](C)c1cc(F)c(Cl)cc1Cl)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H16Cl2FN3O/c1-9(12-7-15(21)14(20)8-13(12)19)22-10(2)17-23-16-6-4-3-5-11(16)18(25)24-17/h3-10,22H,1-2H3,(H,23,24,25)/t9-,10-/m0/s1
InChIKeyGUAWKGBTPGTJEI-UWVGGRQHSA-N
MW380.25 g/mol
LogP4.78
Rot. Bonds4

About 2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one (PubChem CID 135809496) has the molecular formula C18H16Cl2FN3O and a molecular weight of 380.25 g/mol. Its IUPAC name is 2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
PubChem CID135809496
Molecular FormulaC18H16Cl2FN3O
Molecular Weight380.25 g/mol
Exact Mass379.07
IUPAC Name2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](N[C@@H](C)c1cc(F)c(Cl)cc1Cl)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H16Cl2FN3O/c1-9(12-7-15(21)14(20)8-13(12)19)22-10(2)17-23-16-6-4-3-5-11(16)18(25)24-17/h3-10,22H,1-2H3,(H,23,24,25)/t9-,10-/m0/s1
InChIKeyGUAWKGBTPGTJEI-UWVGGRQHSA-N
XLogP4.78
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one (CID 135809496) is 2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one is C[C@H](N[C@@H](C)c1cc(F)c(Cl)cc1Cl)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is GUAWKGBTPGTJEI-UWVGGRQHSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O/c1-9(12-7-15(21)14(20)8-13(12)19)22-10(2)17-23-16-6-4-3-5-11(16)18(25)24-17/h3-10,22H,1-2H3,(H,23,24,25)/t9-,10-/m0/s1.
What are the key properties of 2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 380.25 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135809496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).