1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea

C17H18ClN3O4 — CID 55501916

IUPAC1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cn1
InChIInChI=1S/C17H18ClN3O4/c1-23-15-4-3-12(10-19-15)21-17(22)20-9-11-7-13(18)16-14(8-11)24-5-2-6-25-16/h3-4,7-8,10H,2,5-6,9H2,1H3,(H2,20,21,22)
InChIKeyOZIBQQIXIHWMLH-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.23
Rot. Bonds4

About 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea (PubChem CID 55501916) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
PubChem CID55501916
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cn1
InChIInChI=1S/C17H18ClN3O4/c1-23-15-4-3-12(10-19-15)21-17(22)20-9-11-7-13(18)16-14(8-11)24-5-2-6-25-16/h3-4,7-8,10H,2,5-6,9H2,1H3,(H2,20,21,22)
InChIKeyOZIBQQIXIHWMLH-UHFFFAOYSA-N
XLogP3.23
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea with MolForge

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Related Compounds

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea
CID 17476609
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 9048898
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide
CID 55747469
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-nitrophenyl)urea
CID 27733728
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-methoxy-4-pyridinyl)methyl]acetamide
CID 18155595
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 55395257
1-(6-methoxy-3-pyridinyl)-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]urea
CID 51078466
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 31739725
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
CID 60603260
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 9405471
1-[[(6-methoxy-3-pyridinyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433896
1-(2-hydroxyethyl)-3-(6-methoxy-3-pyridinyl)urea
CID 47237458

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea (CID 55501916) is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea is COc1ccc(NC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cn1.
What is the InChIKey of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea?
The InChIKey is OZIBQQIXIHWMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-23-15-4-3-12(10-19-15)21-17(22)20-9-11-7-13(18)16-14(8-11)24-5-2-6-25-16/h3-4,7-8,10H,2,5-6,9H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea?
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea has a molecular weight of 363.80 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 55501916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).