(4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C23H27ClN2O3 — CID 110160323

IUPAC(4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCN1C(=O)CO[C@H]2CCN(Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C23H27ClN2O3/c1-25-20-9-11-26(12-10-22(20)29-16-23(25)27)14-18-13-19(24)7-8-21(18)28-15-17-5-3-2-4-6-17/h2-8,13,20,22H,9-12,14-16H2,1H3/t20-,22-/m0/s1
InChIKeyGBYCBBUXUJINFL-UNMCSNQZSA-N
MW414.93 g/mol
LogP3.74
Rot. Bonds5

About (4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 110160323) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is (4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID110160323
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name(4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCN1C(=O)CO[C@H]2CCN(Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C23H27ClN2O3/c1-25-20-9-11-26(12-10-22(20)29-16-23(25)27)14-18-13-19(24)7-8-21(18)28-15-17-5-3-2-4-6-17/h2-8,13,20,22H,9-12,14-16H2,1H3/t20-,22-/m0/s1
InChIKeyGBYCBBUXUJINFL-UNMCSNQZSA-N
XLogP3.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(4-Chloro-2-methylphenoxy)acetyl]-3,5-dimethylpiperidine
CID 2931607
1-(4-Benzylpiperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 752941
5-Chloro-2-(2-((2R,5S)-4-((4-fluorophenyl)methyl)-2,5-dimethyl-1-piperazinyl)-2-oxoethoxy)benzenemethanesulfonic acid
CID 9935062
(R)-1-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 9999626
[2-[[Acetyl(cyclohexyl)amino]methyl]-4-chlorophenyl] acetate
CID 241212
2-(4-Chloro-2-methylphenoxy)-1-(piperidin-1-yl)ethanone
CID 774159
2-(4-Chloro-2-methylphenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 2941235
1,4-Bis[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepane
CID 5053921
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 39302909
N-[(3-chlorophenyl)methyl]-2-(3,5-difluorophenoxy)-N-piperidin-4-ylacetamide
CID 44322459
N-[(3-chlorophenyl)methyl]-2-(3,5-dimethylphenoxy)-N-piperidin-4-ylacetamide
CID 44322648
N-[(3-chlorophenyl)methyl]-2-(3,5-dichlorophenoxy)-N-piperidin-4-ylacetamide
CID 44322704

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 110160323) is (4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is CN1C(=O)CO[C@H]2CCN(Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@@H]21.
What is the InChIKey of (4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is GBYCBBUXUJINFL-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-25-20-9-11-26(12-10-22(20)29-16-23(25)27)14-18-13-19(24)7-8-21(18)28-15-17-5-3-2-4-6-17/h2-8,13,20,22H,9-12,14-16H2,1H3/t20-,22-/m0/s1.
What are the key properties of (4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 414.93 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 110160323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).