N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide

C16H22ClN3O3 — CID 42635083

IUPACN-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C16H22ClN3O3/c1-22-15-6-14(18)13(17)5-12(15)16(21)19-7-11-8-20-4-2-3-10(20)9-23-11/h5-6,10-11H,2-4,7-9,18H2,1H3,(H,19,21)/t10-,11+/m0/s1
InChIKeyJQWFDMMLAIDAHK-WDEREUQCSA-N
MW339.82 g/mol
LogP1.52
Rot. Bonds4

About N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide

N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide (PubChem CID 42635083) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
PubChem CID42635083
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC NameN-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C16H22ClN3O3/c1-22-15-6-14(18)13(17)5-12(15)16(21)19-7-11-8-20-4-2-3-10(20)9-23-11/h5-6,10-11H,2-4,7-9,18H2,1H3,(H,19,21)/t10-,11+/m0/s1
InChIKeyJQWFDMMLAIDAHK-WDEREUQCSA-N
XLogP1.52
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide with MolForge

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Related Compounds

N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-ethoxybenzamide
CID 42635257
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-5-chloropyridine-4-carboxamide
CID 114923988
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichlorobenzamide
CID 49097669
4-amino-5-chloro-N-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl]-2-methoxybenzamide;dihydrochloride
CID 18643698
ethyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 14877396
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyridine-4-carboxamide
CID 114918645
tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 59510500
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-ethoxy-3-methoxybenzamide
CID 94890643
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-hydroxybenzamide
CID 78986282
4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
CID 67055744
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-methylbenzamide
CID 94822337
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide
CID 94822684

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide (CID 42635083) is N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN2CCC[C@H]2CO1.
What is the InChIKey of N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide?
The InChIKey is JQWFDMMLAIDAHK-WDEREUQCSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-22-15-6-14(18)13(17)5-12(15)16(21)19-7-11-8-20-4-2-3-10(20)9-23-11/h5-6,10-11H,2-4,7-9,18H2,1H3,(H,19,21)/t10-,11+/m0/s1.
What are the key properties of N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide?
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide has a molecular weight of 339.82 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 42635083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).