2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride

C28H38ClN5O4 — CID 146423519

IUPAC2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride
SMILESCc1ccc(C(OCc2cn(C)nn2)C(C)(C)C(=O)O)cc1CN1Cc2ncccc2OC(C(C)C)C1.Cl
InChIInChI=1S/C28H37N5O4.ClH/c1-18(2)25-16-33(15-23-24(37-25)8-7-11-29-23)13-21-12-20(10-9-19(21)3)26(28(4,5)27(34)35)36-17-22-14-32(6)31-30-22;/h7-12,14,18,25-26H,13,15-17H2,1-6H3,(H,34,35);1H
InChIKeyXXZUDWRFXQLMGU-UHFFFAOYSA-N
MW544.10 g/mol
LogP4.73
Rot. Bonds9

About 2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride

2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride (PubChem CID 146423519) has the molecular formula C28H38ClN5O4 and a molecular weight of 544.10 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride
PubChem CID146423519
Molecular FormulaC28H38ClN5O4
Molecular Weight544.10 g/mol
Exact Mass543.26
IUPAC Name2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride
SMILESCc1ccc(C(OCc2cn(C)nn2)C(C)(C)C(=O)O)cc1CN1Cc2ncccc2OC(C(C)C)C1.Cl
InChIInChI=1S/C28H37N5O4.ClH/c1-18(2)25-16-33(15-23-24(37-25)8-7-11-29-23)13-21-12-20(10-9-19(21)3)26(28(4,5)27(34)35)36-17-22-14-32(6)31-30-22;/h7-12,14,18,25-26H,13,15-17H2,1-6H3,(H,34,35);1H
InChIKeyXXZUDWRFXQLMGU-UHFFFAOYSA-N
XLogP4.73
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.10
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride with MolForge

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Related Compounds

2,2-dimethyl-3-[4-methyl-3-[[(2R)-2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid
CID 135123208
(3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid
CID 135123344
(2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate
CID 142376631
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146437772
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146233255
(3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123673
4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid
CID 135123374
3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 135124011
4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid
CID 146423571
3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid
CID 135149310
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid
CID 146423643
methyl (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1,4,5-trimethyl-4H-benzotriazol-5-yl)propanoate
CID 155179135

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride?
The IUPAC name of 2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride (CID 146423519) is 2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride.
What is the SMILES notation for 2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride?
The canonical SMILES for 2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride is Cc1ccc(C(OCc2cn(C)nn2)C(C)(C)C(=O)O)cc1CN1Cc2ncccc2OC(C(C)C)C1.Cl.
What is the InChIKey of 2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride?
The InChIKey is XXZUDWRFXQLMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4.ClH/c1-18(2)25-16-33(15-23-24(37-25)8-7-11-29-23)13-21-12-20(10-9-19(21)3)26(28(4,5)27(34)35)36-17-22-14-32(6)31-30-22;/h7-12,14,18,25-26H,13,15-17H2,1-6H3,(H,34,35);1H.
What are the key properties of 2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride?
2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride has a molecular weight of 544.10 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride is sourced from PubChem (CID 146423519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).