(3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C21H22N4O3 — CID 129034893

IUPAC(3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(C(O)N[C@H]2COc3ccccc3NC2=O)nn1Cc1ccccc1
InChIInChI=1S/C21H22N4O3/c1-14-11-17(24-25(14)12-15-7-3-2-4-8-15)20(26)23-18-13-28-19-10-6-5-9-16(19)22-21(18)27/h2-11,18,20,23,26H,12-13H2,1H3,(H,22,27)/t18-,20?/m0/s1
InChIKeyWKKJEXUBHUSVGD-LROBGIAVSA-N
MW378.43 g/mol
LogP2.22
Rot. Bonds5

About (3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 129034893) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID129034893
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(C(O)N[C@H]2COc3ccccc3NC2=O)nn1Cc1ccccc1
InChIInChI=1S/C21H22N4O3/c1-14-11-17(24-25(14)12-15-7-3-2-4-8-15)20(26)23-18-13-28-19-10-6-5-9-16(19)22-21(18)27/h2-11,18,20,23,26H,12-13H2,1H3,(H,22,27)/t18-,20?/m0/s1
InChIKeyWKKJEXUBHUSVGD-LROBGIAVSA-N
XLogP2.22
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 129034893) is (3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(C(O)N[C@H]2COc3ccccc3NC2=O)nn1Cc1ccccc1.
What is the InChIKey of (3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is WKKJEXUBHUSVGD-LROBGIAVSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-11-17(24-25(14)12-15-7-3-2-4-8-15)20(26)23-18-13-28-19-10-6-5-9-16(19)22-21(18)27/h2-11,18,20,23,26H,12-13H2,1H3,(H,22,27)/t18-,20?/m0/s1.
What are the key properties of (3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 378.43 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1-benzyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 129034893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).