1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea

C20H28N4O4 — CID 47049752

IUPAC1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
SMILESCC1Oc2ccc(NC(=O)NCC(C3CCOC3)N3CCCC3)cc2NC1=O
InChIInChI=1S/C20H28N4O4/c1-13-19(25)23-16-10-15(4-5-18(16)28-13)22-20(26)21-11-17(14-6-9-27-12-14)24-7-2-3-8-24/h4-5,10,13-14,17H,2-3,6-9,11-12H2,1H3,(H,23,25)(H2,21,22,26)
InChIKeyRFLOAQZMVDYGKC-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.03
Rot. Bonds5

About 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea

1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea (PubChem CID 47049752) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
PubChem CID47049752
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
SMILESCC1Oc2ccc(NC(=O)NCC(C3CCOC3)N3CCCC3)cc2NC1=O
InChIInChI=1S/C20H28N4O4/c1-13-19(25)23-16-10-15(4-5-18(16)28-13)22-20(26)21-11-17(14-6-9-27-12-14)24-7-2-3-8-24/h4-5,10,13-14,17H,2-3,6-9,11-12H2,1H3,(H,23,25)(H2,21,22,26)
InChIKeyRFLOAQZMVDYGKC-UHFFFAOYSA-N
XLogP2.03
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 95145881
3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-piperidin-1-ylbutanamide
CID 47074811
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea
CID 166179469
1-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]-3-pyridin-4-ylurea
CID 94030463
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
CID 166182094
1-cyclopentyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 110774624
1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 119047537
1-cyclopropyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 45029596
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
CID 47049754
1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 52534082

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea (CID 47049752) is 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea is CC1Oc2ccc(NC(=O)NCC(C3CCOC3)N3CCCC3)cc2NC1=O.
What is the InChIKey of 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is RFLOAQZMVDYGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-13-19(25)23-16-10-15(4-5-18(16)28-13)22-20(26)21-11-17(14-6-9-27-12-14)24-7-2-3-8-24/h4-5,10,13-14,17H,2-3,6-9,11-12H2,1H3,(H,23,25)(H2,21,22,26).
What are the key properties of 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea?
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 388.47 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 47049752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).