(2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline

C17H19IN2 — CID 163363265

IUPAC(2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline
SMILESCC(C)N1C[C@H](c2ccccc2)Nc2cc(I)ccc21
InChIInChI=1S/C17H19IN2/c1-12(2)20-11-16(13-6-4-3-5-7-13)19-15-10-14(18)8-9-17(15)20/h3-10,12,16,19H,11H2,1-2H3/t16-/m1/s1
InChIKeyKVVYXVVVZKYCKC-MRXNPFEDSA-N
MW378.26 g/mol
LogP4.67
Rot. Bonds2

About (2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline

(2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline (PubChem CID 163363265) has the molecular formula C17H19IN2 and a molecular weight of 378.26 g/mol. Its IUPAC name is (2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline.

Molecular Properties

Compound Name(2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline
PubChem CID163363265
Molecular FormulaC17H19IN2
Molecular Weight378.26 g/mol
Exact Mass378.06
IUPAC Name(2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline
SMILESCC(C)N1C[C@H](c2ccccc2)Nc2cc(I)ccc21
InChIInChI=1S/C17H19IN2/c1-12(2)20-11-16(13-6-4-3-5-7-13)19-15-10-14(18)8-9-17(15)20/h3-10,12,16,19H,11H2,1-2H3/t16-/m1/s1
InChIKeyKVVYXVVVZKYCKC-MRXNPFEDSA-N
XLogP4.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline?
The IUPAC name of (2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline (CID 163363265) is (2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline.
What is the SMILES notation for (2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline?
The canonical SMILES for (2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline is CC(C)N1C[C@H](c2ccccc2)Nc2cc(I)ccc21.
What is the InChIKey of (2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline?
The InChIKey is KVVYXVVVZKYCKC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19IN2/c1-12(2)20-11-16(13-6-4-3-5-7-13)19-15-10-14(18)8-9-17(15)20/h3-10,12,16,19H,11H2,1-2H3/t16-/m1/s1.
What are the key properties of (2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline?
(2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline has a molecular weight of 378.26 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-iodo-2-phenyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline is sourced from PubChem (CID 163363265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).