1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea

C18H16N4O3 — CID 166399646

IUPAC1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea
SMILESO=C(Nc1cccc2nccnc12)N[C@H]1c2ccccc2OC[C@H]1O
InChIInChI=1S/C18H16N4O3/c23-14-10-25-15-7-2-1-4-11(15)16(14)22-18(24)21-13-6-3-5-12-17(13)20-9-8-19-12/h1-9,14,16,23H,10H2,(H2,21,22,24)/t14-,16+/m1/s1
InChIKeyZBVMALYXEAIITH-ZBFHGGJFSA-N
MW336.35 g/mol
LogP2.25
Rot. Bonds2

About 1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea

1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea (PubChem CID 166399646) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea
PubChem CID166399646
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea
SMILESO=C(Nc1cccc2nccnc12)N[C@H]1c2ccccc2OC[C@H]1O
InChIInChI=1S/C18H16N4O3/c23-14-10-25-15-7-2-1-4-11(15)16(14)22-18(24)21-13-6-3-5-12-17(13)20-9-8-19-12/h1-9,14,16,23H,10H2,(H2,21,22,24)/t14-,16+/m1/s1
InChIKeyZBVMALYXEAIITH-ZBFHGGJFSA-N
XLogP2.25
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea (CID 166399646) is 1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea is O=C(Nc1cccc2nccnc12)N[C@H]1c2ccccc2OC[C@H]1O.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea?
The InChIKey is ZBVMALYXEAIITH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-14-10-25-15-7-2-1-4-11(15)16(14)22-18(24)21-13-6-3-5-12-17(13)20-9-8-19-12/h1-9,14,16,23H,10H2,(H2,21,22,24)/t14-,16+/m1/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea?
1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea has a molecular weight of 336.35 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea is sourced from PubChem (CID 166399646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).