(4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one

C23H27N3O3 — CID 10408272

IUPAC(4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one
SMILESO=C1C[C@@H](O)CN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIInChI=1S/C23H27N3O3/c27-20-13-23(28)26(15-20)19-5-7-22(24-14-19)29-21-6-4-16-8-10-25(18-2-1-3-18)11-9-17(16)12-21/h4-7,12,14,18,20,27H,1-3,8-11,13,15H2/t20-/m1/s1
InChIKeyVQHKVYFDAVBUHF-HXUWFJFHSA-N
MW393.49 g/mol
LogP2.92
Rot. Bonds4

About (4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one

(4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one (PubChem CID 10408272) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one
PubChem CID10408272
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one
SMILESO=C1C[C@@H](O)CN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIInChI=1S/C23H27N3O3/c27-20-13-23(28)26(15-20)19-5-7-22(24-14-19)29-21-6-4-16-8-10-25(18-2-1-3-18)11-9-17(16)12-21/h4-7,12,14,18,20,27H,1-3,8-11,13,15H2/t20-/m1/s1
InChIKeyVQHKVYFDAVBUHF-HXUWFJFHSA-N
XLogP2.92
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one?
The IUPAC name of (4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one (CID 10408272) is (4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for (4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one?
The canonical SMILES for (4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one is O=C1C[C@@H](O)CN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1.
What is the InChIKey of (4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one?
The InChIKey is VQHKVYFDAVBUHF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-20-13-23(28)26(15-20)19-5-7-22(24-14-19)29-21-6-4-16-8-10-25(18-2-1-3-18)11-9-17(16)12-21/h4-7,12,14,18,20,27H,1-3,8-11,13,15H2/t20-/m1/s1.
What are the key properties of (4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one?
(4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one has a molecular weight of 393.49 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 10408272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).