1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea

C18H24FN3O3 — CID 124615370

IUPAC1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
SMILESC[C@@H](CN1CCCC1=O)NC(=O)N[C@@H]1CCCOc2c(F)cccc21
InChIInChI=1S/C18H24FN3O3/c1-12(11-22-9-3-8-16(22)23)20-18(24)21-15-7-4-10-25-17-13(15)5-2-6-14(17)19/h2,5-6,12,15H,3-4,7-11H2,1H3,(H2,20,21,24)/t12-,15+/m0/s1
InChIKeyRYQYVWHOOPXNLE-SWLSCSKDSA-N
MW349.41 g/mol
LogP2.35
Rot. Bonds4

About 1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea

1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea (PubChem CID 124615370) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
PubChem CID124615370
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
SMILESC[C@@H](CN1CCCC1=O)NC(=O)N[C@@H]1CCCOc2c(F)cccc21
InChIInChI=1S/C18H24FN3O3/c1-12(11-22-9-3-8-16(22)23)20-18(24)21-15-7-4-10-25-17-13(15)5-2-6-14(17)19/h2,5-6,12,15H,3-4,7-11H2,1H3,(H2,20,21,24)/t12-,15+/m0/s1
InChIKeyRYQYVWHOOPXNLE-SWLSCSKDSA-N
XLogP2.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea
CID 110013281
1-cyclobutyl-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 136524316
3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
CID 110013244
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
CID 86783678
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110013234
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 136570405
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
CID 120994183
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide
CID 120994184

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea (CID 124615370) is 1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea is C[C@@H](CN1CCCC1=O)NC(=O)N[C@@H]1CCCOc2c(F)cccc21.
What is the InChIKey of 1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
The InChIKey is RYQYVWHOOPXNLE-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-12(11-22-9-3-8-16(22)23)20-18(24)21-15-7-4-10-25-17-13(15)5-2-6-14(17)19/h2,5-6,12,15H,3-4,7-11H2,1H3,(H2,20,21,24)/t12-,15+/m0/s1.
What are the key properties of 1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea has a molecular weight of 349.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 124615370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).