tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen

C15H24N2O4 — CID 144568067

IUPACtert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen
SMILESC[C@H]1Oc2ccccc2NC(=O)[C@H]1NC(=O)OC(C)(C)C.[H][H].[H][H]
InChIInChI=1S/C15H20N2O4.2H2/c1-9-12(17-14(19)21-15(2,3)4)13(18)16-10-7-5-6-8-11(10)20-9;;/h5-9,12H,1-4H3,(H,16,18)(H,17,19);2*1H/t9-,12+;;/m1../s1
InChIKeyWIZVMSQKTXNPSR-QVJGMPPOSA-N
MW296.37 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen

tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen (PubChem CID 144568067) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen
PubChem CID144568067
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Nametert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen
SMILESC[C@H]1Oc2ccccc2NC(=O)[C@H]1NC(=O)OC(C)(C)C.[H][H].[H][H]
InChIInChI=1S/C15H20N2O4.2H2/c1-9-12(17-14(19)21-15(2,3)4)13(18)16-10-7-5-6-8-11(10)20-9;;/h5-9,12H,1-4H3,(H,16,18)(H,17,19);2*1H/t9-,12+;;/m1../s1
InChIKeyWIZVMSQKTXNPSR-QVJGMPPOSA-N
XLogP2.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen with MolForge

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Related Compounds

tert-butyl N-methyl-N-[1-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 123710028
tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 67076806
1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea
CID 22871661
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-[(2R,3S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 67076947
[(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate
CID 58655530
tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 11185493
3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid
CID 116990883
tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 59773526
tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135475626
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
tert-butyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-methyl-6-oxooxan-3-yl]carbamate
CID 130763656

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen (CID 144568067) is tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen is C[C@H]1Oc2ccccc2NC(=O)[C@H]1NC(=O)OC(C)(C)C.[H][H].[H][H].
What is the InChIKey of tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen?
The InChIKey is WIZVMSQKTXNPSR-QVJGMPPOSA-N. The full InChI is InChI=1S/C15H20N2O4.2H2/c1-9-12(17-14(19)21-15(2,3)4)13(18)16-10-7-5-6-8-11(10)20-9;;/h5-9,12H,1-4H3,(H,16,18)(H,17,19);2*1H/t9-,12+;;/m1../s1.
What are the key properties of tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen?
tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen has a molecular weight of 296.37 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 144568067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).