2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid

C27H24N4O5 — CID 155602059

IUPAC2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
SMILESCOc1cc([C@H]2Nc3ccccc3-c3nnc(CCc4ccccc4)nc3O2)ccc1OCC(=O)O
InChIInChI=1S/C27H24N4O5/c1-34-22-15-18(12-13-21(22)35-16-24(32)33)26-28-20-10-6-5-9-19(20)25-27(36-26)29-23(30-31-25)14-11-17-7-3-2-4-8-17/h2-10,12-13,15,26,28H,11,14,16H2,1H3,(H,32,33)/t26-/m0/s1
InChIKeyVMAURBVKWWBJJD-SANMLTNESA-N
MW484.51 g/mol
LogP4.30
Rot. Bonds8

About 2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid

2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid (PubChem CID 155602059) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
PubChem CID155602059
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
SMILESCOc1cc([C@H]2Nc3ccccc3-c3nnc(CCc4ccccc4)nc3O2)ccc1OCC(=O)O
InChIInChI=1S/C27H24N4O5/c1-34-22-15-18(12-13-21(22)35-16-24(32)33)26-28-20-10-6-5-9-19(20)25-27(36-26)29-23(30-31-25)14-11-17-7-3-2-4-8-17/h2-10,12-13,15,26,28H,11,14,16H2,1H3,(H,32,33)/t26-/m0/s1
InChIKeyVMAURBVKWWBJJD-SANMLTNESA-N
XLogP4.30
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid (CID 155602059) is 2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid is COc1cc([C@H]2Nc3ccccc3-c3nnc(CCc4ccccc4)nc3O2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid?
The InChIKey is VMAURBVKWWBJJD-SANMLTNESA-N. The full InChI is InChI=1S/C27H24N4O5/c1-34-22-15-18(12-13-21(22)35-16-24(32)33)26-28-20-10-6-5-9-19(20)25-27(36-26)29-23(30-31-25)14-11-17-7-3-2-4-8-17/h2-10,12-13,15,26,28H,11,14,16H2,1H3,(H,32,33)/t26-/m0/s1.
What are the key properties of 2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid?
2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid has a molecular weight of 484.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 155602059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).