phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone

C22H26N2O — CID 100748063

IUPACphenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CC[C@H](CN2CCCc3ccccc3C2)C1
InChIInChI=1S/C22H26N2O/c25-22(20-8-2-1-3-9-20)24-14-12-18(16-24)15-23-13-6-11-19-7-4-5-10-21(19)17-23/h1-5,7-10,18H,6,11-17H2/t18-/m1/s1
InChIKeyLZPUVCVYPYOPEU-GOSISDBHSA-N
MW334.46 g/mol
LogP3.60
Rot. Bonds3

About phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone

phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 100748063) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID100748063
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Namephenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CC[C@H](CN2CCCc3ccccc3C2)C1
InChIInChI=1S/C22H26N2O/c25-22(20-8-2-1-3-9-20)24-14-12-18(16-24)15-23-13-6-11-19-7-4-5-10-21(19)17-23/h1-5,7-10,18H,6,11-17H2/t18-/m1/s1
InChIKeyLZPUVCVYPYOPEU-GOSISDBHSA-N
XLogP3.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-3-[[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 124740652
[4-[(1-benzoylpyrrolidin-3-yl)methyl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 127265903
[4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 129481889
(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 23039552
phenyl-[3-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015550
(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 23039550
(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
CID 54461030
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
[(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 129481081
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one
CID 124875530

Frequently Asked Questions

What is the IUPAC name of phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 100748063) is phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccccc1)N1CC[C@H](CN2CCCc3ccccc3C2)C1.
What is the InChIKey of phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LZPUVCVYPYOPEU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N2O/c25-22(20-8-2-1-3-9-20)24-14-12-18(16-24)15-23-13-6-11-19-7-4-5-10-21(19)17-23/h1-5,7-10,18H,6,11-17H2/t18-/m1/s1.
What are the key properties of phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone?
phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 334.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 100748063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).