7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C17H17FN2O2 — CID 122139609

IUPAC7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESO=C1CCN(C[C@@H](O)c2ccccc2)c2ccc(F)cc2N1
InChIInChI=1S/C17H17FN2O2/c18-13-6-7-15-14(10-13)19-17(22)8-9-20(15)11-16(21)12-4-2-1-3-5-12/h1-7,10,16,21H,8-9,11H2,(H,19,22)/t16-/m1/s1
InChIKeyQCADRGNKVAMXNT-MRXNPFEDSA-N
MW300.33 g/mol
LogP2.71
Rot. Bonds3

About 7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one

7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 122139609) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID122139609
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESO=C1CCN(C[C@@H](O)c2ccccc2)c2ccc(F)cc2N1
InChIInChI=1S/C17H17FN2O2/c18-13-6-7-15-14(10-13)19-17(22)8-9-20(15)11-16(21)12-4-2-1-3-5-12/h1-7,10,16,21H,8-9,11H2,(H,19,22)/t16-/m1/s1
InChIKeyQCADRGNKVAMXNT-MRXNPFEDSA-N
XLogP2.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 122139609) is 7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one is O=C1CCN(C[C@@H](O)c2ccccc2)c2ccc(F)cc2N1.
What is the InChIKey of 7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is QCADRGNKVAMXNT-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17FN2O2/c18-13-6-7-15-14(10-13)19-17(22)8-9-20(15)11-16(21)12-4-2-1-3-5-12/h1-7,10,16,21H,8-9,11H2,(H,19,22)/t16-/m1/s1.
What are the key properties of 7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 300.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[(2S)-2-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 122139609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).