[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C27H25BrF3N3O6 — CID 90037291

IUPAC[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCOc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)O)COc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C27H25BrF3N3O6/c1-14(33(2)26(37)38)24(35)32-20-13-40-23-9-5-16(27(29,30)31)11-21(23)34(25(20)36)12-19-18-7-6-17(28)10-15(18)4-8-22(19)39-3/h4-11,14,20H,12-13H2,1-3H3,(H,32,35)(H,37,38)/t14-,20-/m0/s1
InChIKeyTXGQQGRFNFFAJG-XOBRGWDASA-N
MW624.41 g/mol
LogP5.04
Rot. Bonds6

About [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 90037291) has the molecular formula C27H25BrF3N3O6 and a molecular weight of 624.41 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID90037291
Molecular FormulaC27H25BrF3N3O6
Molecular Weight624.41 g/mol
Exact Mass623.09
IUPAC Name[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCOc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)O)COc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C27H25BrF3N3O6/c1-14(33(2)26(37)38)24(35)32-20-13-40-23-9-5-16(27(29,30)31)11-21(23)34(25(20)36)12-19-18-7-6-17(28)10-15(18)4-8-22(19)39-3/h4-11,14,20H,12-13H2,1-3H3,(H,32,35)(H,37,38)/t14-,20-/m0/s1
InChIKeyTXGQQGRFNFFAJG-XOBRGWDASA-N
XLogP5.04
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.41
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 90037291) is [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)O)COc2ccc(C(F)(F)F)cc21.
What is the InChIKey of [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is TXGQQGRFNFFAJG-XOBRGWDASA-N. The full InChI is InChI=1S/C27H25BrF3N3O6/c1-14(33(2)26(37)38)24(35)32-20-13-40-23-9-5-16(27(29,30)31)11-21(23)34(25(20)36)12-19-18-7-6-17(28)10-15(18)4-8-22(19)39-3/h4-11,14,20H,12-13H2,1-3H3,(H,32,35)(H,37,38)/t14-,20-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 624.41 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 90037291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).