1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea

C15H15ClFN5O2 — CID 56798680

IUPAC1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
SMILESO=C(NNc1ccc(Cl)nn1)NC1CCCOc2ccc(F)cc21
InChIInChI=1S/C15H15ClFN5O2/c16-13-5-6-14(20-19-13)21-22-15(23)18-11-2-1-7-24-12-4-3-9(17)8-10(11)12/h3-6,8,11H,1-2,7H2,(H,20,21)(H2,18,22,23)
InChIKeyGKOIQUCOTFTPFR-UHFFFAOYSA-N
MW351.77 g/mol
LogP2.81
Rot. Bonds3

About 1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea

1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea (PubChem CID 56798680) has the molecular formula C15H15ClFN5O2 and a molecular weight of 351.77 g/mol. Its IUPAC name is 1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea.

Molecular Properties

Compound Name1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
PubChem CID56798680
Molecular FormulaC15H15ClFN5O2
Molecular Weight351.77 g/mol
Exact Mass351.09
IUPAC Name1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
SMILESO=C(NNc1ccc(Cl)nn1)NC1CCCOc2ccc(F)cc21
InChIInChI=1S/C15H15ClFN5O2/c16-13-5-6-14(20-19-13)21-22-15(23)18-11-2-1-7-24-12-4-3-9(17)8-10(11)12/h3-6,8,11H,1-2,7H2,(H,20,21)(H2,18,22,23)
InChIKeyGKOIQUCOTFTPFR-UHFFFAOYSA-N
XLogP2.81
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea with MolForge

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Related Compounds

(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
CID 110477991
1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea
CID 71887422
2-amino-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480639
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
CID 94197661
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 155945827
(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide
CID 94486404
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976843
1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide
CID 94538673
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)cyclohexanecarboxamide
CID 110751256
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-propylurea
CID 110750885
benzyl N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 110751299

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The IUPAC name of 1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea (CID 56798680) is 1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea.
What is the SMILES notation for 1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The canonical SMILES for 1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea is O=C(NNc1ccc(Cl)nn1)NC1CCCOc2ccc(F)cc21.
What is the InChIKey of 1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The InChIKey is GKOIQUCOTFTPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5O2/c16-13-5-6-14(20-19-13)21-22-15(23)18-11-2-1-7-24-12-4-3-9(17)8-10(11)12/h3-6,8,11H,1-2,7H2,(H,20,21)(H2,18,22,23).
What are the key properties of 1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea has a molecular weight of 351.77 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea is sourced from PubChem (CID 56798680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).