(4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride

C21H29ClN4O3 — CID 163335027

IUPAC(4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
SMILESCOc1cccc(-n2cc(CN(C)C(=O)[C@H]3CC[C@H]4OCCN[C@@H]4C3)cn2)c1.Cl
InChIInChI=1S/C21H28N4O3.ClH/c1-24(21(26)16-6-7-20-19(10-16)22-8-9-28-20)13-15-12-23-25(14-15)17-4-3-5-18(11-17)27-2;/h3-5,11-12,14,16,19-20,22H,6-10,13H2,1-2H3;1H/t16-,19+,20+;/m0./s1
InChIKeyMKAVPQJIQRWYEK-NZEABCQBSA-N
MW420.94 g/mol
LogP2.42
Rot. Bonds5

About (4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride

(4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride (PubChem CID 163335027) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is (4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
PubChem CID163335027
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name(4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
SMILESCOc1cccc(-n2cc(CN(C)C(=O)[C@H]3CC[C@H]4OCCN[C@@H]4C3)cn2)c1.Cl
InChIInChI=1S/C21H28N4O3.ClH/c1-24(21(26)16-6-7-20-19(10-16)22-8-9-28-20)13-15-12-23-25(14-15)17-4-3-5-18(11-17)27-2;/h3-5,11-12,14,16,19-20,22H,6-10,13H2,1-2H3;1H/t16-,19+,20+;/m0./s1
InChIKeyMKAVPQJIQRWYEK-NZEABCQBSA-N
XLogP2.42
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride?
The IUPAC name of (4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride (CID 163335027) is (4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride.
What is the SMILES notation for (4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride?
The canonical SMILES for (4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride is COc1cccc(-n2cc(CN(C)C(=O)[C@H]3CC[C@H]4OCCN[C@@H]4C3)cn2)c1.Cl.
What is the InChIKey of (4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride?
The InChIKey is MKAVPQJIQRWYEK-NZEABCQBSA-N. The full InChI is InChI=1S/C21H28N4O3.ClH/c1-24(21(26)16-6-7-20-19(10-16)22-8-9-28-20)13-15-12-23-25(14-15)17-4-3-5-18(11-17)27-2;/h3-5,11-12,14,16,19-20,22H,6-10,13H2,1-2H3;1H/t16-,19+,20+;/m0./s1.
What are the key properties of (4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride?
(4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride is sourced from PubChem (CID 163335027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).