(1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine

C30H25NO3 — CID 132584819

IUPAC(1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine
SMILESCc1oc(-c2ccccc2)c2c1C[C@H](c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccco1
InChIInChI=1S/C30H25NO3/c1-21-25-20-27(22-12-5-2-6-13-22)34-31(24-16-9-4-10-17-24)29(26-18-11-19-32-26)28(25)30(33-21)23-14-7-3-8-15-23/h2-19,27,29H,20H2,1H3/t27-,29-/m1/s1
InChIKeyVPQDZJWBSGIZEA-XRKRLSELSA-N
MW447.53 g/mol
LogP7.67
Rot. Bonds4

About (1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine

(1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine (PubChem CID 132584819) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is (1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine.

Molecular Properties

Compound Name(1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine
PubChem CID132584819
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name(1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine
SMILESCc1oc(-c2ccccc2)c2c1C[C@H](c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccco1
InChIInChI=1S/C30H25NO3/c1-21-25-20-27(22-12-5-2-6-13-22)34-31(24-16-9-4-10-17-24)29(26-18-11-19-32-26)28(25)30(33-21)23-14-7-3-8-15-23/h2-19,27,29H,20H2,1H3/t27-,29-/m1/s1
InChIKeyVPQDZJWBSGIZEA-XRKRLSELSA-N
XLogP7.67
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine?
The IUPAC name of (1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine (CID 132584819) is (1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine.
What is the SMILES notation for (1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine?
The canonical SMILES for (1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine is Cc1oc(-c2ccccc2)c2c1C[C@H](c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccco1.
What is the InChIKey of (1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine?
The InChIKey is VPQDZJWBSGIZEA-XRKRLSELSA-N. The full InChI is InChI=1S/C30H25NO3/c1-21-25-20-27(22-12-5-2-6-13-22)34-31(24-16-9-4-10-17-24)29(26-18-11-19-32-26)28(25)30(33-21)23-14-7-3-8-15-23/h2-19,27,29H,20H2,1H3/t27-,29-/m1/s1.
What are the key properties of (1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine?
(1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine has a molecular weight of 447.53 g/mol, XLogP of 7.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine is sourced from PubChem (CID 132584819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).