(4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride

C18H23Cl3N4O2 — CID 163334225

IUPAC(4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(-n2ccnc2)c(Cl)c1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C18H21ClN4O2.2ClH/c19-14-10-13(2-3-16(14)23-7-5-20-11-23)22-18(24)12-1-4-17-15(9-12)21-6-8-25-17;;/h2-3,5,7,10-12,15,17,21H,1,4,6,8-9H2,(H,22,24);2*1H/t12-,15+,17+;;/m0../s1
InChIKeyHUCLHTPKWUJIAZ-QKIXPMJBSA-N
MW433.77 g/mol
LogP3.46
Rot. Bonds3

About (4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride

(4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride (PubChem CID 163334225) has the molecular formula C18H23Cl3N4O2 and a molecular weight of 433.77 g/mol. Its IUPAC name is (4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
PubChem CID163334225
Molecular FormulaC18H23Cl3N4O2
Molecular Weight433.77 g/mol
Exact Mass432.09
IUPAC Name(4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(-n2ccnc2)c(Cl)c1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C18H21ClN4O2.2ClH/c19-14-10-13(2-3-16(14)23-7-5-20-11-23)22-18(24)12-1-4-17-15(9-12)21-6-8-25-17;;/h2-3,5,7,10-12,15,17,21H,1,4,6,8-9H2,(H,22,24);2*1H/t12-,15+,17+;;/m0../s1
InChIKeyHUCLHTPKWUJIAZ-QKIXPMJBSA-N
XLogP3.46
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride with MolForge

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Related Compounds

(4aR,6S,8aR)-N-(2,3-dimethylquinoxalin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154817768
(4aR,6S,8aR)-N-(5-fluoro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 171317452
(4aR,6S,8aR)-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163334580
(4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154822836
(2R,3S)-N-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride?
The IUPAC name of (4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride (CID 163334225) is (4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride.
What is the SMILES notation for (4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride?
The canonical SMILES for (4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1ccc(-n2ccnc2)c(Cl)c1)[C@H]1CC[C@H]2OCCN[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride?
The InChIKey is HUCLHTPKWUJIAZ-QKIXPMJBSA-N. The full InChI is InChI=1S/C18H21ClN4O2.2ClH/c19-14-10-13(2-3-16(14)23-7-5-20-11-23)22-18(24)12-1-4-17-15(9-12)21-6-8-25-17;;/h2-3,5,7,10-12,15,17,21H,1,4,6,8-9H2,(H,22,24);2*1H/t12-,15+,17+;;/m0../s1.
What are the key properties of (4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride?
(4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride has a molecular weight of 433.77 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride is sourced from PubChem (CID 163334225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).