(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid

C27H27BrF3N3O6 — CID 72712770

IUPAC(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26BrN3O4.C2HF3O2/c1-15(27-2)24(30)28-20-14-33-23-7-5-4-6-21(23)29(25(20)31)13-19-18-10-9-17(26)12-16(18)8-11-22(19)32-3;3-2(4,5)1(6)7/h4-12,15,20,27H,13-14H2,1-3H3,(H,28,30);(H,6,7)/t15-,20-;/m0./s1
InChIKeyGGXKCOCFMZACLS-QNNMEKCMSA-N
MW626.43 g/mol
LogP4.26
Rot. Bonds6

About (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid

(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 72712770) has the molecular formula C27H27BrF3N3O6 and a molecular weight of 626.43 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid
PubChem CID72712770
Molecular FormulaC27H27BrF3N3O6
Molecular Weight626.43 g/mol
Exact Mass625.10
IUPAC Name(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26BrN3O4.C2HF3O2/c1-15(27-2)24(30)28-20-14-33-23-7-5-4-6-21(23)29(25(20)31)13-19-18-10-9-17(26)12-16(18)8-11-22(19)32-3;3-2(4,5)1(6)7/h4-12,15,20,27H,13-14H2,1-3H3,(H,28,30);(H,6,7)/t15-,20-;/m0./s1
InChIKeyGGXKCOCFMZACLS-QNNMEKCMSA-N
XLogP4.26
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.43
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid (CID 72712770) is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid is CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GGXKCOCFMZACLS-QNNMEKCMSA-N. The full InChI is InChI=1S/C25H26BrN3O4.C2HF3O2/c1-15(27-2)24(30)28-20-14-33-23-7-5-4-6-21(23)29(25(20)31)13-19-18-10-9-17(26)12-16(18)8-11-22(19)32-3;3-2(4,5)1(6)7/h4-12,15,20,27H,13-14H2,1-3H3,(H,28,30);(H,6,7)/t15-,20-;/m0./s1.
What are the key properties of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72712770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).