[3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea

C23H21N3O2 — CID 174610499

IUPAC[3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea
SMILESNC(=O)NN1OC=CC=C1C1=CCCc2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C23H21N3O2/c24-23(27)25-26-22(9-4-14-28-26)21-8-3-7-17-19-11-10-15-5-1-2-6-16(15)18(19)12-13-20(17)21/h1-2,4-6,8-9,12-14H,3,7,10-11H2,(H3,24,25,27)
InChIKeyCKNJPAZKZMKVEV-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.01
Rot. Bonds2

About [3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea

[3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea (PubChem CID 174610499) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is [3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea.

Molecular Properties

Compound Name[3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea
PubChem CID174610499
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name[3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea
SMILESNC(=O)NN1OC=CC=C1C1=CCCc2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C23H21N3O2/c24-23(27)25-26-22(9-4-14-28-26)21-8-3-7-17-19-11-10-15-5-1-2-6-16(15)18(19)12-13-20(17)21/h1-2,4-6,8-9,12-14H,3,7,10-11H2,(H3,24,25,27)
InChIKeyCKNJPAZKZMKVEV-UHFFFAOYSA-N
XLogP4.01
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene
CID 175314478
2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione
CID 174304222
phthalic acid;3,4,5,6-tetrahydrochrysene
CID 174338796
3,4-dihydronaphthalen-1-ylurea
CID 142857386
1-propyl-3,4,5,6-tetrahydrochrysene
CID 174923290
1-propyl-3,4,5,6-tetrahydrochrysene;2H-pyran
CID 175323027
4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene
CID 174251093
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene
CID 174586165
pentalene;2,3,5,6-tetrahydrochrysene
CID 174858188
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
9,10-dihydrophenanthrene;methane
CID 174728506

Frequently Asked Questions

What is the IUPAC name of [3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea?
The IUPAC name of [3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea (CID 174610499) is [3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea.
What is the SMILES notation for [3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea?
The canonical SMILES for [3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea is NC(=O)NN1OC=CC=C1C1=CCCc2c1ccc1c2CCc2ccccc2-1.
What is the InChIKey of [3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea?
The InChIKey is CKNJPAZKZMKVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c24-23(27)25-26-22(9-4-14-28-26)21-8-3-7-17-19-11-10-15-5-1-2-6-16(15)18(19)12-13-20(17)21/h1-2,4-6,8-9,12-14H,3,7,10-11H2,(H3,24,25,27).
What are the key properties of [3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea?
[3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea has a molecular weight of 371.44 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4,5,6-tetrahydrochrysen-1-yl)oxazin-2-yl]urea is sourced from PubChem (CID 174610499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).