(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

C18H23ClN4O2 — CID 163334580

IUPAC(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
SMILESCl.O=C(Nc1ccc(-c2cn[nH]c2)cc1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C18H22N4O2.ClH/c23-18(13-3-6-17-16(9-13)19-7-8-24-17)22-15-4-1-12(2-5-15)14-10-20-21-11-14;/h1-2,4-5,10-11,13,16-17,19H,3,6-9H2,(H,20,21)(H,22,23);1H/t13-,16+,17+;/m0./s1
InChIKeyUZYAGRNBSAAPTK-BMDXIMQFSA-N
MW362.86 g/mol
LogP2.59
Rot. Bonds3

About (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

(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 (PubChem CID 163334580) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163334580
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name(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
SMILESCl.O=C(Nc1ccc(-c2cn[nH]c2)cc1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C18H22N4O2.ClH/c23-18(13-3-6-17-16(9-13)19-7-8-24-17)22-15-4-1-12(2-5-15)14-10-20-21-11-14;/h1-2,4-5,10-11,13,16-17,19H,3,6-9H2,(H,20,21)(H,22,23);1H/t13-,16+,17+;/m0./s1
InChIKeyUZYAGRNBSAAPTK-BMDXIMQFSA-N
XLogP2.59
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 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-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154822836
(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
(4aR,6S,8aR)-N-[2-(2H-triazol-4-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163333994
N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 58310850
N-[3-(1H-pyrazol-4-yl)phenyl]cyclopropanecarboxamide
CID 166188841
(4aR,6S,8aR)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154820275
N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
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(3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 117075909
(4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 163334928
(3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 117076188
(2S,4S)-N-[4-(cyclopropanecarbonylamino)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120619530

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.O=C(Nc1ccc(-c2cn[nH]c2)cc1)[C@H]1CC[C@H]2OCCN[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is UZYAGRNBSAAPTK-BMDXIMQFSA-N. The full InChI is InChI=1S/C18H22N4O2.ClH/c23-18(13-3-6-17-16(9-13)19-7-8-24-17)22-15-4-1-12(2-5-15)14-10-20-21-11-14;/h1-2,4-5,10-11,13,16-17,19H,3,6-9H2,(H,20,21)(H,22,23);1H/t13-,16+,17+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 362.86 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163334580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).