(3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol

C27H30N2O3 — CID 15481939

IUPAC(3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol
SMILESCOc1ccc(CCN2C[C@H](O)C[C@@H]2CN2c3ccccc3COc3ccccc32)cc1
InChIInChI=1S/C27H30N2O3/c1-31-24-12-10-20(11-13-24)14-15-28-18-23(30)16-22(28)17-29-25-7-3-2-6-21(25)19-32-27-9-5-4-8-26(27)29/h2-13,22-23,30H,14-19H2,1H3/t22-,23-/m1/s1
InChIKeyFZTPYHFHQJQQFN-DHIUTWEWSA-N
MW430.55 g/mol
LogP4.40
Rot. Bonds6

About (3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol

(3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol (PubChem CID 15481939) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol
PubChem CID15481939
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name(3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol
SMILESCOc1ccc(CCN2C[C@H](O)C[C@@H]2CN2c3ccccc3COc3ccccc32)cc1
InChIInChI=1S/C27H30N2O3/c1-31-24-12-10-20(11-13-24)14-15-28-18-23(30)16-22(28)17-29-25-7-3-2-6-21(25)19-32-27-9-5-4-8-26(27)29/h2-13,22-23,30H,14-19H2,1H3/t22-,23-/m1/s1
InChIKeyFZTPYHFHQJQQFN-DHIUTWEWSA-N
XLogP4.40
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol (CID 15481939) is (3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol is COc1ccc(CCN2C[C@H](O)C[C@@H]2CN2c3ccccc3COc3ccccc32)cc1.
What is the InChIKey of (3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol?
The InChIKey is FZTPYHFHQJQQFN-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-31-24-12-10-20(11-13-24)14-15-28-18-23(30)16-22(28)17-29-25-7-3-2-6-21(25)19-32-27-9-5-4-8-26(27)29/h2-13,22-23,30H,14-19H2,1H3/t22-,23-/m1/s1.
What are the key properties of (3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol?
(3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol has a molecular weight of 430.55 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 15481939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).