N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide

C29H31BrF3N3O5 — CID 90036848

IUPACN-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide
SMILESCC[C@@H](CN(C(=O)C(F)(F)F)[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O)NCCO
InChIInChI=1S/C29H31BrF3N3O5/c1-3-20(34-12-13-37)15-36(28(39)29(31,32)33)24-17-41-26-7-5-4-6-23(26)35(27(24)38)16-22-21-10-9-19(30)14-18(21)8-11-25(22)40-2/h4-11,14,20,24,34,37H,3,12-13,15-17H2,1-2H3/t20-,24-/m0/s1
InChIKeyPOAIVTNHHWQYNN-RDPSFJRHSA-N
MW638.48 g/mol
LogP4.66
Rot. Bonds10

About N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide

N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide (PubChem CID 90036848) has the molecular formula C29H31BrF3N3O5 and a molecular weight of 638.48 g/mol. Its IUPAC name is N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide
PubChem CID90036848
Molecular FormulaC29H31BrF3N3O5
Molecular Weight638.48 g/mol
Exact Mass637.14
IUPAC NameN-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide
SMILESCC[C@@H](CN(C(=O)C(F)(F)F)[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O)NCCO
InChIInChI=1S/C29H31BrF3N3O5/c1-3-20(34-12-13-37)15-36(28(39)29(31,32)33)24-17-41-26-7-5-4-6-23(26)35(27(24)38)16-22-21-10-9-19(30)14-18(21)8-11-25(22)40-2/h4-11,14,20,24,34,37H,3,12-13,15-17H2,1-2H3/t20-,24-/m0/s1
InChIKeyPOAIVTNHHWQYNN-RDPSFJRHSA-N
XLogP4.66
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide?
The IUPAC name of N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide (CID 90036848) is N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide.
What is the SMILES notation for N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide?
The canonical SMILES for N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide is CC[C@@H](CN(C(=O)C(F)(F)F)[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O)NCCO.
What is the InChIKey of N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide?
The InChIKey is POAIVTNHHWQYNN-RDPSFJRHSA-N. The full InChI is InChI=1S/C29H31BrF3N3O5/c1-3-20(34-12-13-37)15-36(28(39)29(31,32)33)24-17-41-26-7-5-4-6-23(26)35(27(24)38)16-22-21-10-9-19(30)14-18(21)8-11-25(22)40-2/h4-11,14,20,24,34,37H,3,12-13,15-17H2,1-2H3/t20-,24-/m0/s1.
What are the key properties of N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide?
N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide has a molecular weight of 638.48 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide is sourced from PubChem (CID 90036848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).