methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate

C27H29N3O6 — CID 123305555

IUPACmethyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
SMILESCNC(C)C(=O)NC1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)C1=O
InChIInChI=1S/C27H29N3O6/c1-16(28-2)25(31)29-21-15-36-24-8-6-5-7-22(24)30(26(21)32)14-20-19-11-9-18(27(33)35-4)13-17(19)10-12-23(20)34-3/h5-13,16,21,28H,14-15H2,1-4H3,(H,29,31)
InChIKeyXVRXCRGYPZBSBD-UHFFFAOYSA-N
MW491.54 g/mol
LogP2.65
Rot. Bonds7

About methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate

methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate (PubChem CID 123305555) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
PubChem CID123305555
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Namemethyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
SMILESCNC(C)C(=O)NC1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)C1=O
InChIInChI=1S/C27H29N3O6/c1-16(28-2)25(31)29-21-15-36-24-8-6-5-7-22(24)30(26(21)32)14-20-19-11-9-18(27(33)35-4)13-17(19)10-12-23(20)34-3/h5-13,16,21,28H,14-15H2,1-4H3,(H,29,31)
InChIKeyXVRXCRGYPZBSBD-UHFFFAOYSA-N
XLogP2.65
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate with MolForge

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Related Compounds

6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylic acid
CID 73053728
methyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
CID 160885703
methyl 5-[[(3S)-1-(4-aminobenzoyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate;hydrochloride
CID 118076943
N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide
CID 123625313
methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
CID 90037052
(3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid
CID 73054854
N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 118574328
N-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 123782555
[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 118574369
(2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 72948909
N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide
CID 123791515
N-[1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118076777

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate (CID 123305555) is methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate is CNC(C)C(=O)NC1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)C1=O.
What is the InChIKey of methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
The InChIKey is XVRXCRGYPZBSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-16(28-2)25(31)29-21-15-36-24-8-6-5-7-22(24)30(26(21)32)14-20-19-11-9-18(27(33)35-4)13-17(19)10-12-23(20)34-3/h5-13,16,21,28H,14-15H2,1-4H3,(H,29,31).
What are the key properties of methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 123305555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).