[(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid

C22H33N5O5 — CID 163340654

IUPAC[(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid
SMILESCN(C)CC1[C@H]2CN(C(=O)[C@H]3CC[C@H]4OCCN(C(=O)c5ncc[nH]5)[C@@H]4C3)C[C@@H]12.O=CO
InChIInChI=1S/C21H31N5O3.CH2O2/c1-24(2)10-14-15-11-25(12-16(14)15)20(27)13-3-4-18-17(9-13)26(7-8-29-18)21(28)19-22-5-6-23-19;2-1-3/h5-6,13-18H,3-4,7-12H2,1-2H3,(H,22,23);1H,(H,2,3)/t13-,14?,15-,16+,17+,18+;/m0./s1
InChIKeyASKBKQDZHCDGOD-ZVJJXPFJSA-N
MW447.54 g/mol
LogP0.39
Rot. Bonds4

About [(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid

[(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid (PubChem CID 163340654) has the molecular formula C22H33N5O5 and a molecular weight of 447.54 g/mol. Its IUPAC name is [(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid.

Molecular Properties

Compound Name[(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid
PubChem CID163340654
Molecular FormulaC22H33N5O5
Molecular Weight447.54 g/mol
Exact Mass447.25
IUPAC Name[(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid
SMILESCN(C)CC1[C@H]2CN(C(=O)[C@H]3CC[C@H]4OCCN(C(=O)c5ncc[nH]5)[C@@H]4C3)C[C@@H]12.O=CO
InChIInChI=1S/C21H31N5O3.CH2O2/c1-24(2)10-14-15-11-25(12-16(14)15)20(27)13-3-4-18-17(9-13)26(7-8-29-18)21(28)19-22-5-6-23-19;2-1-3/h5-6,13-18H,3-4,7-12H2,1-2H3,(H,22,23);1H,(H,2,3)/t13-,14?,15-,16+,17+,18+;/m0./s1
InChIKeyASKBKQDZHCDGOD-ZVJJXPFJSA-N
XLogP0.39
TPSA119.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid with MolForge

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Related Compounds

3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid
CID 171321940
3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one
CID 166623846
4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid
CID 163341644
(4aR,6S,8aR)-4-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 166624039
3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid
CID 155938692
[(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
CID 156583777
(4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 156586882
(4aR,6S,8aR)-N,N-dimethyl-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 171317128
(4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 156583729
1-(1H-imidazole-2-carbonyl)piperidine-2-carboxylic acid
CID 110466478
1-[(4aS,8aS)-4-(pyrazine-2-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-2-(1-hydroxycyclobutyl)ethanone
CID 155870241
[(4aR,9aR)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone
CID 124803603

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid?
The IUPAC name of [(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid (CID 163340654) is [(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid.
What is the SMILES notation for [(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid?
The canonical SMILES for [(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid is CN(C)CC1[C@H]2CN(C(=O)[C@H]3CC[C@H]4OCCN(C(=O)c5ncc[nH]5)[C@@H]4C3)C[C@@H]12.O=CO.
What is the InChIKey of [(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid?
The InChIKey is ASKBKQDZHCDGOD-ZVJJXPFJSA-N. The full InChI is InChI=1S/C21H31N5O3.CH2O2/c1-24(2)10-14-15-11-25(12-16(14)15)20(27)13-3-4-18-17(9-13)26(7-8-29-18)21(28)19-22-5-6-23-19;2-1-3/h5-6,13-18H,3-4,7-12H2,1-2H3,(H,22,23);1H,(H,2,3)/t13-,14?,15-,16+,17+,18+;/m0./s1.
What are the key properties of [(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid?
[(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid has a molecular weight of 447.54 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid is sourced from PubChem (CID 163340654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).