(2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine

C37H29NO4 — CID 102416207

IUPAC(2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine
SMILESCOc1ccc(-c2oc(-c3ccccc3)c3c2O[C@H](c2ccccc2)ON(c2ccccc2)[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C37H29NO4/c1-39-31-24-22-28(23-25-31)35-36-32(34(40-35)27-16-8-3-9-17-27)33(26-14-6-2-7-15-26)38(30-20-12-5-13-21-30)42-37(41-36)29-18-10-4-11-19-29/h2-25,33,37H,1H3/t33-,37+/m1/s1
InChIKeyXCFQPPNFLUKFCT-GOJCVTOHSA-N
MW551.64 g/mol
LogP9.24
Rot. Bonds6

About (2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine

(2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine (PubChem CID 102416207) has the molecular formula C37H29NO4 and a molecular weight of 551.64 g/mol. Its IUPAC name is (2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine.

Molecular Properties

Compound Name(2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine
PubChem CID102416207
Molecular FormulaC37H29NO4
Molecular Weight551.64 g/mol
Exact Mass551.21
IUPAC Name(2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine
SMILESCOc1ccc(-c2oc(-c3ccccc3)c3c2O[C@H](c2ccccc2)ON(c2ccccc2)[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C37H29NO4/c1-39-31-24-22-28(23-25-31)35-36-32(34(40-35)27-16-8-3-9-17-27)33(26-14-6-2-7-15-26)38(30-20-12-5-13-21-30)42-37(41-36)29-18-10-4-11-19-29/h2-25,33,37H,1H3/t33-,37+/m1/s1
InChIKeyXCFQPPNFLUKFCT-GOJCVTOHSA-N
XLogP9.24
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4R)-4-(4-methoxyphenyl)-7-methyl-1,3,5-triphenyl-1,4-dihydrofuro[3,4-d]oxazine
CID 102041985
(1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine
CID 102041983
(5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine
CID 139094838
(1S,4R)-4-(4-bromophenyl)-7-methyl-1,3,5-triphenyl-1,4-dihydrofuro[3,4-d]oxazine
CID 102041986
methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate
CID 102309534
(4S)-4-(4-methoxyphenyl)-1-phenylazetidine-2,3-dione
CID 23636202
(3S,3aR,6aR)-2-(4-methoxyphenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7428662
(1S,4S)-4-(furan-2-yl)-7-methyl-1,3,5-triphenyl-1,4-dihydrofuro[3,4-d]oxazine
CID 102041984
3-(4-methoxyphenyl)-5-phenyl-1,4,2-dioxazole
CID 590944
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
(3S,3aR,6aR)-5-(4-methoxyphenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420456
(3S,3aR,6aS)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11903550

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine?
The IUPAC name of (2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine (CID 102416207) is (2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine.
What is the SMILES notation for (2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine?
The canonical SMILES for (2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine is COc1ccc(-c2oc(-c3ccccc3)c3c2O[C@H](c2ccccc2)ON(c2ccccc2)[C@@H]3c2ccccc2)cc1.
What is the InChIKey of (2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine?
The InChIKey is XCFQPPNFLUKFCT-GOJCVTOHSA-N. The full InChI is InChI=1S/C37H29NO4/c1-39-31-24-22-28(23-25-31)35-36-32(34(40-35)27-16-8-3-9-17-27)33(26-14-6-2-7-15-26)38(30-20-12-5-13-21-30)42-37(41-36)29-18-10-4-11-19-29/h2-25,33,37H,1H3/t33-,37+/m1/s1.
What are the key properties of (2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine?
(2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine has a molecular weight of 551.64 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine is sourced from PubChem (CID 102416207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).