(1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine

C36H27NO2 — CID 102041983

IUPAC(1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine
SMILESc1ccc(-c2oc(-c3ccccc3)c3c2[C@H](c2ccccc2)ON(c2ccccc2)[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C36H27NO2/c1-6-16-26(17-7-1)33-31-32(35(28-20-10-3-11-21-28)38-34(31)27-18-8-2-9-19-27)36(29-22-12-4-13-23-29)39-37(33)30-24-14-5-15-25-30/h1-25,33,36H/t33-,36+/m1/s1
InChIKeyNMOAPHDPDRVKNH-ILFWFZRHSA-N
MW505.62 g/mol
LogP9.24
Rot. Bonds5

About (1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine

(1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine (PubChem CID 102041983) has the molecular formula C36H27NO2 and a molecular weight of 505.62 g/mol. Its IUPAC name is (1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine.

Molecular Properties

Compound Name(1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine
PubChem CID102041983
Molecular FormulaC36H27NO2
Molecular Weight505.62 g/mol
Exact Mass505.20
IUPAC Name(1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine
SMILESc1ccc(-c2oc(-c3ccccc3)c3c2[C@H](c2ccccc2)ON(c2ccccc2)[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C36H27NO2/c1-6-16-26(17-7-1)33-31-32(35(28-20-10-3-11-21-28)38-34(31)27-18-8-2-9-19-27)36(29-22-12-4-13-23-29)39-37(33)30-24-14-5-15-25-30/h1-25,33,36H/t33-,36+/m1/s1
InChIKeyNMOAPHDPDRVKNH-ILFWFZRHSA-N
XLogP9.24
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4R)-4-(4-bromophenyl)-7-methyl-1,3,5-triphenyl-1,4-dihydrofuro[3,4-d]oxazine
CID 102041986
(1S,4R)-4-(4-methoxyphenyl)-7-methyl-1,3,5-triphenyl-1,4-dihydrofuro[3,4-d]oxazine
CID 102041985
(1S,4S)-4-(furan-2-yl)-7-methyl-1,3,5-triphenyl-1,4-dihydrofuro[3,4-d]oxazine
CID 102041984
(2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine
CID 102416207
(1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine
CID 132584819
2,4,5-triphenyl-5H-oxadiazole
CID 123432750
(5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine
CID 139094838
(1R,4R)-6-methyl-8-naphthalen-1-yl-1,2,4-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine
CID 132584823
2,3,4,5-tetraphenyl-1,2-oxazolidine
CID 23270967
(1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine
CID 102522777
(4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine
CID 122213046
(3R,5R)-2,5-diphenyl-1,2-oxazolidin-3-amine
CID 139232503

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine?
The IUPAC name of (1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine (CID 102041983) is (1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine.
What is the SMILES notation for (1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine?
The canonical SMILES for (1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine is c1ccc(-c2oc(-c3ccccc3)c3c2[C@H](c2ccccc2)ON(c2ccccc2)[C@@H]3c2ccccc2)cc1.
What is the InChIKey of (1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine?
The InChIKey is NMOAPHDPDRVKNH-ILFWFZRHSA-N. The full InChI is InChI=1S/C36H27NO2/c1-6-16-26(17-7-1)33-31-32(35(28-20-10-3-11-21-28)38-34(31)27-18-8-2-9-19-27)36(29-22-12-4-13-23-29)39-37(33)30-24-14-5-15-25-30/h1-25,33,36H/t33-,36+/m1/s1.
What are the key properties of (1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine?
(1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine has a molecular weight of 505.62 g/mol, XLogP of 9.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine is sourced from PubChem (CID 102041983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).