2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid

C17H22N2O5 — CID 110127105

IUPAC2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CN1CC[C@@H]2NC(=O)CO[C@H]2CC1
InChIInChI=1S/C17H22N2O5/c20-16-10-23-15-6-8-19(7-5-13(15)18-16)9-12-3-1-2-4-14(12)24-11-17(21)22/h1-4,13,15H,5-11H2,(H,18,20)(H,21,22)/t13-,15-/m0/s1
InChIKeyLPGZHNOABCVYJK-ZFWWWQNUSA-N
MW334.37 g/mol
LogP0.63
Rot. Bonds5

About 2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid

2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid (PubChem CID 110127105) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid
PubChem CID110127105
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CN1CC[C@@H]2NC(=O)CO[C@H]2CC1
InChIInChI=1S/C17H22N2O5/c20-16-10-23-15-6-8-19(7-5-13(15)18-16)9-12-3-1-2-4-14(12)24-11-17(21)22/h1-4,13,15H,5-11H2,(H,18,20)(H,21,22)/t13-,15-/m0/s1
InChIKeyLPGZHNOABCVYJK-ZFWWWQNUSA-N
XLogP0.63
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid
CID 99946154
2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77088349
2-[2-[[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 138386833
(4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147243
2-[2-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 56915846
2-[2-[[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77080998
2-[4-[[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-methoxyphenoxy]acetamide
CID 110135846
2-[2-[[4-[(5R)-3-(4-fluorophenyl)-5-methyl-2-oxo-1,3-oxazolidin-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 124964056
2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77089620
2-[2-[[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]methyl]phenoxy]acetic acid
CID 137052957
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 125017599

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid (CID 110127105) is 2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1CN1CC[C@@H]2NC(=O)CO[C@H]2CC1.
What is the InChIKey of 2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid?
The InChIKey is LPGZHNOABCVYJK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H22N2O5/c20-16-10-23-15-6-8-19(7-5-13(15)18-16)9-12-3-1-2-4-14(12)24-11-17(21)22/h1-4,13,15H,5-11H2,(H,18,20)(H,21,22)/t13-,15-/m0/s1.
What are the key properties of 2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid?
2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid has a molecular weight of 334.37 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 110127105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).