N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C19H28N4O2 — CID 97186160

IUPACN-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCN1CCN(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)Cc2ccccc21
InChIInChI=1S/C19H28N4O2/c1-21-9-10-23(12-15-5-2-3-7-18(15)21)19(24)20-11-17-13-22-8-4-6-16(22)14-25-17/h2-3,5,7,16-17H,4,6,8-14H2,1H3,(H,20,24)/t16-,17+/m1/s1
InChIKeyHMQZKQRALUBFKJ-SJORKVTESA-N
MW344.46 g/mol
LogP1.51
Rot. Bonds2

About N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 97186160) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID97186160
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC NameN-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCN1CCN(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)Cc2ccccc21
InChIInChI=1S/C19H28N4O2/c1-21-9-10-23(12-15-5-2-3-7-18(15)21)19(24)20-11-17-13-22-8-4-6-16(22)14-25-17/h2-3,5,7,16-17H,4,6,8-14H2,1H3,(H,20,24)/t16-,17+/m1/s1
InChIKeyHMQZKQRALUBFKJ-SJORKVTESA-N
XLogP1.51
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)morpholine-4-carboxamide
CID 115608175
(2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide
CID 124840709
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-methylbenzamide
CID 94822337
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-hydroxybenzamide
CID 78986367
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyridine-2-carboxamide
CID 94810936
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148745
2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid
CID 79082565
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-bromobenzamide
CID 98750637
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide
CID 94817809
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dimethylbenzamide
CID 94820684
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide
CID 94822684
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-tert-butylbenzamide
CID 94890632

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 97186160) is N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CN1CCN(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)Cc2ccccc21.
What is the InChIKey of N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is HMQZKQRALUBFKJ-SJORKVTESA-N. The full InChI is InChI=1S/C19H28N4O2/c1-21-9-10-23(12-15-5-2-3-7-18(15)21)19(24)20-11-17-13-22-8-4-6-16(22)14-25-17/h2-3,5,7,16-17H,4,6,8-14H2,1H3,(H,20,24)/t16-,17+/m1/s1.
What are the key properties of N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 97186160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).