(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride

C29H33BrClN3O5 — CID 72712968

IUPAC(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCOCC2.Cl
InChIInChI=1S/C29H32BrN3O5.ClH/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29;/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34);1H/t18-,26+;/m0./s1
InChIKeyPOHXLIGBDVISNP-RJEJWSCMSA-N
MW618.96 g/mol
LogP4.60
Rot. Bonds6

About (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 72712968) has the molecular formula C29H33BrClN3O5 and a molecular weight of 618.96 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID72712968
Molecular FormulaC29H33BrClN3O5
Molecular Weight618.96 g/mol
Exact Mass617.13
IUPAC Name(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCOCC2.Cl
InChIInChI=1S/C29H32BrN3O5.ClH/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29;/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34);1H/t18-,26+;/m0./s1
InChIKeyPOHXLIGBDVISNP-RJEJWSCMSA-N
XLogP4.60
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.96
LogP ≤ 54.60
H-Bond Donors ≤ 52
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-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 72712968) is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCOCC2.Cl.
What is the InChIKey of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is POHXLIGBDVISNP-RJEJWSCMSA-N. The full InChI is InChI=1S/C29H32BrN3O5.ClH/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29;/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34);1H/t18-,26+;/m0./s1.
What are the key properties of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 618.96 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 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-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 72712968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).