6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one

C22H27ClN6O2 — CID 138374393

IUPAC6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one
SMILESCOc1ncc(C2NNC3CC4NC(=O)CN(Cc5cccc(Cl)c5)CC4CC32)cn1
InChIInChI=1S/C22H27ClN6O2/c1-31-22-24-8-15(9-25-22)21-17-6-14-11-29(10-13-3-2-4-16(23)5-13)12-20(30)26-18(14)7-19(17)27-28-21/h2-5,8-9,14,17-19,21,27-28H,6-7,10-12H2,1H3,(H,26,30)
InChIKeyRHHZKZAZXRZWPT-UHFFFAOYSA-N
MW442.95 g/mol
LogP1.68
Rot. Bonds4

About 6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one

6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one (PubChem CID 138374393) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one
PubChem CID138374393
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Name6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one
SMILESCOc1ncc(C2NNC3CC4NC(=O)CN(Cc5cccc(Cl)c5)CC4CC32)cn1
InChIInChI=1S/C22H27ClN6O2/c1-31-22-24-8-15(9-25-22)21-17-6-14-11-29(10-13-3-2-4-16(23)5-13)12-20(30)26-18(14)7-19(17)27-28-21/h2-5,8-9,14,17-19,21,27-28H,6-7,10-12H2,1H3,(H,26,30)
InChIKeyRHHZKZAZXRZWPT-UHFFFAOYSA-N
XLogP1.68
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one?
The IUPAC name of 6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one (CID 138374393) is 6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one.
What is the SMILES notation for 6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one?
The canonical SMILES for 6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one is COc1ncc(C2NNC3CC4NC(=O)CN(Cc5cccc(Cl)c5)CC4CC32)cn1.
What is the InChIKey of 6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one?
The InChIKey is RHHZKZAZXRZWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-31-22-24-8-15(9-25-22)21-17-6-14-11-29(10-13-3-2-4-16(23)5-13)12-20(30)26-18(14)7-19(17)27-28-21/h2-5,8-9,14,17-19,21,27-28H,6-7,10-12H2,1H3,(H,26,30).
What are the key properties of 6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one?
6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one has a molecular weight of 442.95 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one is sourced from PubChem (CID 138374393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).