1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea

C20H21N3O5 — CID 125439982

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
SMILESCN1C(=O)COc2cc(NC(=O)NCc3ccc4c(c3)OCCCO4)ccc21
InChIInChI=1S/C20H21N3O5/c1-23-15-5-4-14(10-17(15)28-12-19(23)24)22-20(25)21-11-13-3-6-16-18(9-13)27-8-2-7-26-16/h3-6,9-10H,2,7-8,11-12H2,1H3,(H2,21,22,25)
InChIKeyQNMSJCBTTLUVDZ-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.52
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea (PubChem CID 125439982) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
PubChem CID125439982
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
SMILESCN1C(=O)COc2cc(NC(=O)NCc3ccc4c(c3)OCCCO4)ccc21
InChIInChI=1S/C20H21N3O5/c1-23-15-5-4-14(10-17(15)28-12-19(23)24)22-20(25)21-11-13-3-6-16-18(9-13)27-8-2-7-26-16/h3-6,9-10H,2,7-8,11-12H2,1H3,(H2,21,22,25)
InChIKeyQNMSJCBTTLUVDZ-UHFFFAOYSA-N
XLogP2.52
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 166231822
1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 125161646
1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 125444687
1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377298
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-oxopropanamide
CID 115175658
(3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide
CID 125438522
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 118765117
1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea
CID 53090017
7-[(4-fluorophenyl)methylamino]-4-methyl-1,4-benzoxazin-3-one
CID 24886668
1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 125130737

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea (CID 125439982) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea is CN1C(=O)COc2cc(NC(=O)NCc3ccc4c(c3)OCCCO4)ccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
The InChIKey is QNMSJCBTTLUVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-23-15-5-4-14(10-17(15)28-12-19(23)24)22-20(25)21-11-13-3-6-16-18(9-13)27-8-2-7-26-16/h3-6,9-10H,2,7-8,11-12H2,1H3,(H2,21,22,25).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea has a molecular weight of 383.40 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea is sourced from PubChem (CID 125439982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).