(4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C20H20N6O — CID 155619735

IUPAC(4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILES[C-]#[N+]c1ccc(Cn2c(N3C[C@@H]4NCCO[C@@H]4C3)nc3ccccc32)nc1
InChIInChI=1S/C20H20N6O/c1-21-14-6-7-15(23-10-14)11-26-18-5-3-2-4-16(18)24-20(26)25-12-17-19(13-25)27-9-8-22-17/h2-7,10,17,19,22H,8-9,11-13H2/t17-,19+/m0/s1
InChIKeyZJWVAGKALFTHKH-PKOBYXMFSA-N
MW360.42 g/mol
LogP2.21
Rot. Bonds3

About (4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

(4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 155619735) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is (4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID155619735
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name(4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILES[C-]#[N+]c1ccc(Cn2c(N3C[C@@H]4NCCO[C@@H]4C3)nc3ccccc32)nc1
InChIInChI=1S/C20H20N6O/c1-21-14-6-7-15(23-10-14)11-26-18-5-3-2-4-16(18)24-20(26)25-12-17-19(13-25)27-9-8-22-17/h2-7,10,17,19,22H,8-9,11-13H2/t17-,19+/m0/s1
InChIKeyZJWVAGKALFTHKH-PKOBYXMFSA-N
XLogP2.21
TPSA59.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine with MolForge

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Related Compounds

6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 154696743
(5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane
CID 155619769
(3R,4R)-4-fluoro-1-[6-isocyano-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619544
(3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine
CID 155619648
(3R)-4,4-difluoro-1-[5-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619596
(3R)-4,4-difluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methylbenzimidazol-2-yl]piperidin-3-amine
CID 159655334
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 138562492
(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619552
(3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619708
(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine
CID 155619559
(3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619704
6-[[2-[(3S)-3-amino-3-methylpiperidin-1-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 150729815

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 155619735) is (4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is [C-]#[N+]c1ccc(Cn2c(N3C[C@@H]4NCCO[C@@H]4C3)nc3ccccc32)nc1.
What is the InChIKey of (4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is ZJWVAGKALFTHKH-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H20N6O/c1-21-14-6-7-15(23-10-14)11-26-18-5-3-2-4-16(18)24-20(26)25-12-17-19(13-25)27-9-8-22-17/h2-7,10,17,19,22H,8-9,11-13H2/t17-,19+/m0/s1.
What are the key properties of (4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 360.42 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 155619735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).