1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea

C18H18FN3O3 — CID 129366717

IUPAC1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea
SMILESC[C@@H]1Oc2ccc(NC(=O)NCCc3ccccc3F)cc2NC1=O
InChIInChI=1S/C18H18FN3O3/c1-11-17(23)22-15-10-13(6-7-16(15)25-11)21-18(24)20-9-8-12-4-2-3-5-14(12)19/h2-7,10-11H,8-9H2,1H3,(H,22,23)(H2,20,21,24)/t11-/m0/s1
InChIKeyPBJAJXUBEFPCQB-NSHDSACASA-N
MW343.36 g/mol
LogP2.91
Rot. Bonds4

About 1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea

1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea (PubChem CID 129366717) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea
PubChem CID129366717
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea
SMILESC[C@@H]1Oc2ccc(NC(=O)NCCc3ccccc3F)cc2NC1=O
InChIInChI=1S/C18H18FN3O3/c1-11-17(23)22-15-10-13(6-7-16(15)25-11)21-18(24)20-9-8-12-4-2-3-5-14(12)19/h2-7,10-11H,8-9H2,1H3,(H,22,23)(H2,20,21,24)/t11-/m0/s1
InChIKeyPBJAJXUBEFPCQB-NSHDSACASA-N
XLogP2.91
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

2-(2-fluorophenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145610
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea
CID 8563670
N-[(2-fluorophenyl)methyl]-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770527
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(2-methylphenyl)propanamide
CID 110778176
N-[2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 9145419
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
(Z)-3-(2-fluorophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enamide
CID 60575706
1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 119047537
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563794

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea (CID 129366717) is 1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea is C[C@@H]1Oc2ccc(NC(=O)NCCc3ccccc3F)cc2NC1=O.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea?
The InChIKey is PBJAJXUBEFPCQB-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-11-17(23)22-15-10-13(6-7-16(15)25-11)21-18(24)20-9-8-12-4-2-3-5-14(12)19/h2-7,10-11H,8-9H2,1H3,(H,22,23)(H2,20,21,24)/t11-/m0/s1.
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea?
1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea has a molecular weight of 343.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea is sourced from PubChem (CID 129366717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).