methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate

C22H24N2O5 — CID 58972533

IUPACmethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H24N2O5/c1-22(2,3)29-21(27)23-19-16-11-6-5-9-14(16)15-10-7-8-12-17(15)24(20(19)26)13-18(25)28-4/h5-12,19H,13H2,1-4H3,(H,23,27)/t19-/m0/s1
InChIKeyMVAVBRIITWYWQL-IBGZPJMESA-N
MW396.44 g/mol
LogP3.44
Rot. Bonds3

About methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate

methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate (PubChem CID 58972533) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate
PubChem CID58972533
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namemethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H24N2O5/c1-22(2,3)29-21(27)23-19-16-11-6-5-9-14(16)15-10-7-8-12-17(15)24(20(19)26)13-18(25)28-4/h5-12,19H,13H2,1-4H3,(H,23,27)/t19-/m0/s1
InChIKeyMVAVBRIITWYWQL-IBGZPJMESA-N
XLogP3.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate?
The IUPAC name of methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate (CID 58972533) is methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate.
What is the SMILES notation for methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate?
The canonical SMILES for methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate is COC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate?
The InChIKey is MVAVBRIITWYWQL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O5/c1-22(2,3)29-21(27)23-19-16-11-6-5-9-14(16)15-10-7-8-12-17(15)24(20(19)26)13-18(25)28-4/h5-12,19H,13H2,1-4H3,(H,23,27)/t19-/m0/s1.
What are the key properties of methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate?
methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate has a molecular weight of 396.44 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate is sourced from PubChem (CID 58972533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).