1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea

C17H20N4O — CID 164637021

IUPAC1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea
SMILESCc1nnccc1NC(=O)N[C@H]1CCCc2ccccc2C1
InChIInChI=1S/C17H20N4O/c1-12-16(9-10-18-21-12)20-17(22)19-15-8-4-7-13-5-2-3-6-14(13)11-15/h2-3,5-6,9-10,15H,4,7-8,11H2,1H3,(H2,18,19,20,22)/t15-/m0/s1
InChIKeyBXCDBKBDVODKMZ-HNNXBMFYSA-N
MW296.37 g/mol
LogP2.85
Rot. Bonds2

About 1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea

1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea (PubChem CID 164637021) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea.

Molecular Properties

Compound Name1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea
PubChem CID164637021
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea
SMILESCc1nnccc1NC(=O)N[C@H]1CCCc2ccccc2C1
InChIInChI=1S/C17H20N4O/c1-12-16(9-10-18-21-12)20-17(22)19-15-8-4-7-13-5-2-3-6-14(13)11-15/h2-3,5-6,9-10,15H,4,7-8,11H2,1H3,(H2,18,19,20,22)/t15-/m0/s1
InChIKeyBXCDBKBDVODKMZ-HNNXBMFYSA-N
XLogP2.85
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea?
The IUPAC name of 1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea (CID 164637021) is 1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea.
What is the SMILES notation for 1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea?
The canonical SMILES for 1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea is Cc1nnccc1NC(=O)N[C@H]1CCCc2ccccc2C1.
What is the InChIKey of 1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea?
The InChIKey is BXCDBKBDVODKMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12-16(9-10-18-21-12)20-17(22)19-15-8-4-7-13-5-2-3-6-14(13)11-15/h2-3,5-6,9-10,15H,4,7-8,11H2,1H3,(H2,18,19,20,22)/t15-/m0/s1.
What are the key properties of 1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea?
1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea has a molecular weight of 296.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpyridazin-4-yl)-3-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]urea is sourced from PubChem (CID 164637021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).