(3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one

C22H26N2O2 — CID 145422113

IUPAC(3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one
SMILESO=C(C[C@H](NCC1CC1)c1ccccc1)N1CCCOc2ccccc21
InChIInChI=1S/C22H26N2O2/c25-22(24-13-6-14-26-21-10-5-4-9-20(21)24)15-19(23-16-17-11-12-17)18-7-2-1-3-8-18/h1-5,7-10,17,19,23H,6,11-16H2/t19-/m0/s1
InChIKeyFRJSFWUQFAITAN-IBGZPJMESA-N
MW350.46 g/mol
LogP3.93
Rot. Bonds6

About (3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one

(3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one (PubChem CID 145422113) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one
PubChem CID145422113
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one
SMILESO=C(C[C@H](NCC1CC1)c1ccccc1)N1CCCOc2ccccc21
InChIInChI=1S/C22H26N2O2/c25-22(24-13-6-14-26-21-10-5-4-9-20(21)24)15-19(23-16-17-11-12-17)18-7-2-1-3-8-18/h1-5,7-10,17,19,23H,6,11-16H2/t19-/m0/s1
InChIKeyFRJSFWUQFAITAN-IBGZPJMESA-N
XLogP3.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one?
The IUPAC name of (3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one (CID 145422113) is (3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one.
What is the SMILES notation for (3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one?
The canonical SMILES for (3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one is O=C(C[C@H](NCC1CC1)c1ccccc1)N1CCCOc2ccccc21.
What is the InChIKey of (3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one?
The InChIKey is FRJSFWUQFAITAN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O2/c25-22(24-13-6-14-26-21-10-5-4-9-20(21)24)15-19(23-16-17-11-12-17)18-7-2-1-3-8-18/h1-5,7-10,17,19,23H,6,11-16H2/t19-/m0/s1.
What are the key properties of (3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one?
(3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one has a molecular weight of 350.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclopropylmethylamino)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 145422113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).