7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C24H26N2O2 — CID 42171406

IUPAC7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCO[C@H](c1ccccc1)c1ccc2c(c1)CN(Cc1cccnc1)CCO2
InChIInChI=1S/C24H26N2O2/c1-2-27-24(20-8-4-3-5-9-20)21-10-11-23-22(15-21)18-26(13-14-28-23)17-19-7-6-12-25-16-19/h3-12,15-16,24H,2,13-14,17-18H2,1H3/t24-/m1/s1
InChIKeyOQCHCTQAIQNNQZ-XMMPIXPASA-N
MW374.48 g/mol
LogP4.60
Rot. Bonds6

About 7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42171406) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42171406
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCO[C@H](c1ccccc1)c1ccc2c(c1)CN(Cc1cccnc1)CCO2
InChIInChI=1S/C24H26N2O2/c1-2-27-24(20-8-4-3-5-9-20)21-10-11-23-22(15-21)18-26(13-14-28-23)17-19-7-6-12-25-16-19/h3-12,15-16,24H,2,13-14,17-18H2,1H3/t24-/m1/s1
InChIKeyOQCHCTQAIQNNQZ-XMMPIXPASA-N
XLogP4.60
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 42171406) is 7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is CCO[C@H](c1ccccc1)c1ccc2c(c1)CN(Cc1cccnc1)CCO2.
What is the InChIKey of 7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is OQCHCTQAIQNNQZ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H26N2O2/c1-2-27-24(20-8-4-3-5-9-20)21-10-11-23-22(15-21)18-26(13-14-28-23)17-19-7-6-12-25-16-19/h3-12,15-16,24H,2,13-14,17-18H2,1H3/t24-/m1/s1.
What are the key properties of 7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 374.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42171406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).