7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one

C16H14Cl2N4O2 — CID 170427516

IUPAC7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one
SMILESO=C1Cn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)CC(CO)N1
InChIInChI=1S/C16H14Cl2N4O2/c17-11-2-1-10-14(8-4-19-20-5-8)12-3-9(7-23)21-13(24)6-22(12)16(10)15(11)18/h1-2,4-5,9,23H,3,6-7H2,(H,19,20)(H,21,24)
InChIKeyYHNUIJQCOSNJKL-UHFFFAOYSA-N
MW365.22 g/mol
LogP2.37
Rot. Bonds2

About 7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one

7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one (PubChem CID 170427516) has the molecular formula C16H14Cl2N4O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one.

Molecular Properties

Compound Name7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one
PubChem CID170427516
Molecular FormulaC16H14Cl2N4O2
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one
SMILESO=C1Cn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)CC(CO)N1
InChIInChI=1S/C16H14Cl2N4O2/c17-11-2-1-10-14(8-4-19-20-5-8)12-3-9(7-23)21-13(24)6-22(12)16(10)15(11)18/h1-2,4-5,9,23H,3,6-7H2,(H,19,20)(H,21,24)
InChIKeyYHNUIJQCOSNJKL-UHFFFAOYSA-N
XLogP2.37
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
US20230391786, Example 272
CID 170426886
US20230391786, Example 20
CID 170426488
US20230391786, Example 154
CID 170426540
US20230391786, Example 81
CID 170426632
US20230391786, Example 148
CID 170426654
US20230391786, Example 18
CID 170426673
US20230391786, Example 221
CID 170426690
US20230391786, Example 240
CID 170426694
US20230391786, Example 297
CID 170426718
US20230391786, Example 253
CID 170426728
US20230391786, Example 5
CID 170426740

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one?
The IUPAC name of 7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one (CID 170427516) is 7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one.
What is the SMILES notation for 7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one?
The canonical SMILES for 7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one is O=C1Cn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)CC(CO)N1.
What is the InChIKey of 7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one?
The InChIKey is YHNUIJQCOSNJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2/c17-11-2-1-10-14(8-4-19-20-5-8)12-3-9(7-23)21-13(24)6-22(12)16(10)15(11)18/h1-2,4-5,9,23H,3,6-7H2,(H,19,20)(H,21,24).
What are the key properties of 7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one?
7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one has a molecular weight of 365.22 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-2-(hydroxymethyl)-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one is sourced from PubChem (CID 170427516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).