(2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one

C18H21N3O2 — CID 164636211

IUPAC(2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one
SMILESCOc1cccc2c1CCCCN2C(=O)[C@H](C)c1cncnc1
InChIInChI=1S/C18H21N3O2/c1-13(14-10-19-12-20-11-14)18(22)21-9-4-3-6-15-16(21)7-5-8-17(15)23-2/h5,7-8,10-13H,3-4,6,9H2,1-2H3/t13-/m1/s1
InChIKeyQJLVESKSYKCRJG-CYBMUJFWSA-N
MW311.39 g/mol
LogP2.96
Rot. Bonds3

About (2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one

(2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one (PubChem CID 164636211) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is (2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one
PubChem CID164636211
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name(2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one
SMILESCOc1cccc2c1CCCCN2C(=O)[C@H](C)c1cncnc1
InChIInChI=1S/C18H21N3O2/c1-13(14-10-19-12-20-11-14)18(22)21-9-4-3-6-15-16(21)7-5-8-17(15)23-2/h5,7-8,10-13H,3-4,6,9H2,1-2H3/t13-/m1/s1
InChIKeyQJLVESKSYKCRJG-CYBMUJFWSA-N
XLogP2.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-(4-methoxy-2,3-dihydroindol-1-yl)propan-1-one
CID 129494804
1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
CID 122138203
1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-2-methoxypropan-1-one
CID 112706569
N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 127266335
6-methoxy-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-2-one
CID 58575678
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 4943207
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propan-1-one
CID 133184610
1-piperazin-1-yl-2-pyrimidin-5-ylpropan-1-one
CID 82509276
1-[2-(3-hydroxyphenyl)propanoyl]piperidin-2-one
CID 23036974
(2R)-1-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)propan-1-one
CID 98789846
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 2442399
(2R)-1-(2,3-dihydroindol-1-yl)-2-phenylpropan-1-one
CID 134943813

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one?
The IUPAC name of (2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one (CID 164636211) is (2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for (2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for (2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one is COc1cccc2c1CCCCN2C(=O)[C@H](C)c1cncnc1.
What is the InChIKey of (2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one?
The InChIKey is QJLVESKSYKCRJG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13(14-10-19-12-20-11-14)18(22)21-9-4-3-6-15-16(21)7-5-8-17(15)23-2/h5,7-8,10-13H,3-4,6,9H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one?
(2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one has a molecular weight of 311.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 164636211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).