1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride

C16H20ClFN4O3 — CID 120810556

IUPAC1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride
SMILESCl.O=C1NCCN1c1ccc(F)c(C(=O)N2CCO[C@H]3CNC[C@H]32)c1
InChIInChI=1S/C16H19FN4O3.ClH/c17-12-2-1-10(20-4-3-19-16(20)23)7-11(12)15(22)21-5-6-24-14-9-18-8-13(14)21;/h1-2,7,13-14,18H,3-6,8-9H2,(H,19,23);1H/t13-,14+;/m1./s1
InChIKeyCMNBROKVDKLVNT-DFQHDRSWSA-N
MW370.81 g/mol
LogP0.59
Rot. Bonds2

About 1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride

1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride (PubChem CID 120810556) has the molecular formula C16H20ClFN4O3 and a molecular weight of 370.81 g/mol. Its IUPAC name is 1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride
PubChem CID120810556
Molecular FormulaC16H20ClFN4O3
Molecular Weight370.81 g/mol
Exact Mass370.12
IUPAC Name1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride
SMILESCl.O=C1NCCN1c1ccc(F)c(C(=O)N2CCO[C@H]3CNC[C@H]32)c1
InChIInChI=1S/C16H19FN4O3.ClH/c17-12-2-1-10(20-4-3-19-16(20)23)7-11(12)15(22)21-5-6-24-14-9-18-8-13(14)21;/h1-2,7,13-14,18H,3-6,8-9H2,(H,19,23);1H/t13-,14+;/m1./s1
InChIKeyCMNBROKVDKLVNT-DFQHDRSWSA-N
XLogP0.59
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride with MolForge

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Related Compounds

1-[3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride
CID 119634190
1-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]imidazolidin-2-one;hydrochloride
CID 119418180
2-fluoro-N-methyl-5-(2-oxoimidazolidin-1-yl)-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 124613896
2-fluoro-5-(2-oxoimidazolidin-1-yl)-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119825933
2-fluoro-5-(2-oxoimidazolidin-1-yl)-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428604
(3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125152045
2-fluoro-5-(2-oxoimidazolidin-1-yl)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537575
2-fluoro-N-(3-methylpiperidin-4-yl)-5-(2-oxoimidazolidin-1-yl)benzamide
CID 120556656
2-fluoro-5-(2-oxoimidazolidin-1-yl)-N-(piperidin-3-ylmethyl)benzamide
CID 119464028
2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]acetic acid
CID 119171429
1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-4-methyl-1,4-diazepan-5-one
CID 136554095
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 97377550

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride?
The IUPAC name of 1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride (CID 120810556) is 1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride?
The canonical SMILES for 1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride is Cl.O=C1NCCN1c1ccc(F)c(C(=O)N2CCO[C@H]3CNC[C@H]32)c1.
What is the InChIKey of 1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride?
The InChIKey is CMNBROKVDKLVNT-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H19FN4O3.ClH/c17-12-2-1-10(20-4-3-19-16(20)23)7-11(12)15(22)21-5-6-24-14-9-18-8-13(14)21;/h1-2,7,13-14,18H,3-6,8-9H2,(H,19,23);1H/t13-,14+;/m1./s1.
What are the key properties of 1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride?
1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride has a molecular weight of 370.81 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride is sourced from PubChem (CID 120810556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).