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

C33H43N5O3 — CID 155179135

IUPACmethyl (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
SMILESCC[C@@H]1CN(Cc2cc([C@H](C(C)(C)C(=O)OC)C3(C)C=Cc4c(nnn4C)C3C)ccc2C)Cc2ncccc2O1
InChIInChI=1S/C33H43N5O3/c1-9-25-19-38(20-26-28(41-25)11-10-16-34-26)18-24-17-23(13-12-21(24)2)30(32(4,5)31(39)40-8)33(6)15-14-27-29(22(33)3)35-36-37(27)7/h10-17,22,25,30H,9,18-20H2,1-8H3/t22?,25-,30-,33?/m1/s1
InChIKeyLCTCIKGQZKDVMF-ZOCRADGESA-N
MW557.74 g/mol
LogP5.81
Rot. Bonds7

About 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

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 (PubChem CID 155179135) has the molecular formula C33H43N5O3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID155179135
Molecular FormulaC33H43N5O3
Molecular Weight557.74 g/mol
Exact Mass557.34
IUPAC Namemethyl (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
SMILESCC[C@@H]1CN(Cc2cc([C@H](C(C)(C)C(=O)OC)C3(C)C=Cc4c(nnn4C)C3C)ccc2C)Cc2ncccc2O1
InChIInChI=1S/C33H43N5O3/c1-9-25-19-38(20-26-28(41-25)11-10-16-34-26)18-24-17-23(13-12-21(24)2)30(32(4,5)31(39)40-8)33(6)15-14-27-29(22(33)3)35-36-37(27)7/h10-17,22,25,30H,9,18-20H2,1-8H3/t22?,25-,30-,33?/m1/s1
InChIKeyLCTCIKGQZKDVMF-ZOCRADGESA-N
XLogP5.81
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CN(Cc2cc([C@H](C(C)(C)C(=O)OC)C3(C)C=Cc4c(nnn4C)C3C)ccc2C)Cc2ncccc2O1.
What is the InChIKey of 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?
The InChIKey is LCTCIKGQZKDVMF-ZOCRADGESA-N. The full InChI is InChI=1S/C33H43N5O3/c1-9-25-19-38(20-26-28(41-25)11-10-16-34-26)18-24-17-23(13-12-21(24)2)30(32(4,5)31(39)40-8)33(6)15-14-27-29(22(33)3)35-36-37(27)7/h10-17,22,25,30H,9,18-20H2,1-8H3/t22?,25-,30-,33?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 557.74 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155179135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).