2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one

C14H17F2N3O2 — CID 118573976

IUPAC2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c([C@H](C)N)nc2c(F)ccc(F)c2c1=O
InChIInChI=1S/C14H17F2N3O2/c1-8(17)13-18-12-10(16)5-4-9(15)11(12)14(20)19(13)6-3-7-21-2/h4-5,8H,3,6-7,17H2,1-2H3/t8-/m0/s1
InChIKeyOSICUYVNVDPXSQ-QMMMGPOBSA-N
MW297.31 g/mol
LogP1.73
Rot. Bonds5

About 2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one

2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 118573976) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID118573976
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c([C@H](C)N)nc2c(F)ccc(F)c2c1=O
InChIInChI=1S/C14H17F2N3O2/c1-8(17)13-18-12-10(16)5-4-9(15)11(12)14(20)19(13)6-3-7-21-2/h4-5,8H,3,6-7,17H2,1-2H3/t8-/m0/s1
InChIKeyOSICUYVNVDPXSQ-QMMMGPOBSA-N
XLogP1.73
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one (CID 118573976) is 2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c([C@H](C)N)nc2c(F)ccc(F)c2c1=O.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is OSICUYVNVDPXSQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-8(17)13-18-12-10(16)5-4-9(15)11(12)14(20)19(13)6-3-7-21-2/h4-5,8H,3,6-7,17H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one?
2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 297.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 118573976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).