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

C19H26N2O4 — CID 110127009

IUPAC3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid
SMILESCC(C)N1C(=O)CO[C@H]2CCN(Cc3cccc(C(=O)O)c3)CC[C@@H]21
InChIInChI=1S/C19H26N2O4/c1-13(2)21-16-6-8-20(9-7-17(16)25-12-18(21)22)11-14-4-3-5-15(10-14)19(23)24/h3-5,10,13,16-17H,6-9,11-12H2,1-2H3,(H,23,24)/t16-,17-/m0/s1
InChIKeyHSPXCUQLLVKRHT-IRXDYDNUSA-N
MW346.43 g/mol
LogP1.99
Rot. Bonds4

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

3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid (PubChem CID 110127009) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid
PubChem CID110127009
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid
SMILESCC(C)N1C(=O)CO[C@H]2CCN(Cc3cccc(C(=O)O)c3)CC[C@@H]21
InChIInChI=1S/C19H26N2O4/c1-13(2)21-16-6-8-20(9-7-17(16)25-12-18(21)22)11-14-4-3-5-15(10-14)19(23)24/h3-5,10,13,16-17H,6-9,11-12H2,1-2H3,(H,23,24)/t16-,17-/m0/s1
InChIKeyHSPXCUQLLVKRHT-IRXDYDNUSA-N
XLogP1.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
(4aS,9aS)-4-benzyl-7-[[3-(trifluoromethoxy)phenyl]methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805514
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032608
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 112747193
3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
CID 122029346
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid (CID 110127009) is 3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid is CC(C)N1C(=O)CO[C@H]2CCN(Cc3cccc(C(=O)O)c3)CC[C@@H]21.
What is the InChIKey of 3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid?
The InChIKey is HSPXCUQLLVKRHT-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13(2)21-16-6-8-20(9-7-17(16)25-12-18(21)22)11-14-4-3-5-15(10-14)19(23)24/h3-5,10,13,16-17H,6-9,11-12H2,1-2H3,(H,23,24)/t16-,17-/m0/s1.
What are the key properties of 3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid?
3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid has a molecular weight of 346.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,9aS)-3-oxo-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzoic acid is sourced from PubChem (CID 110127009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).