(4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C21H21FN4O — CID 121271702

IUPAC(4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cc(F)cc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1
InChIInChI=1S/C21H21FN4O/c1-11-7-19(27)24-17-10-14(22)9-15(21(17)23-11)13-5-6-18-16(8-13)20(12-3-4-12)25-26(18)2/h5-6,8-12,23H,3-4,7H2,1-2H3,(H,24,27)/t11-/m1/s1
InChIKeyUHOPPXMLXHCHCB-LLVKDONJSA-N
MW364.42 g/mol
LogP4.40
Rot. Bonds2

About (4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121271702) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is (4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121271702
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name(4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cc(F)cc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1
InChIInChI=1S/C21H21FN4O/c1-11-7-19(27)24-17-10-14(22)9-15(21(17)23-11)13-5-6-18-16(8-13)20(12-3-4-12)25-26(18)2/h5-6,8-12,23H,3-4,7H2,1-2H3,(H,24,27)/t11-/m1/s1
InChIKeyUHOPPXMLXHCHCB-LLVKDONJSA-N
XLogP4.40
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-4-methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-4,5-dihydro-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 121271792
(4r)-6-(3-Cyclopropyl-1-Methyl-1h-Indazol-5-Yl)-4-Methyl-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One
CID 121271781
CID 121271742
CID 121271742
CID 121271756
CID 121271756
(4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121277864
(4R)-4-methyl-6-(1-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121278155
US10166214, Example 75
CID 86291964
2-ethyl-N-[[1-(4-fluorophenyl)indazol-5-yl]methyl]butanamide
CID 45270935
N-[3-(dimethylamino)propyl]-2-[3-(3-fluorophenyl)indazol-1-yl]acetamide
CID 56837420
US10166214, Example 74
CID 86291761
US10166214, Example 73
CID 86294657
US10428028, Coding A12
CID 86299832

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121271702) is (4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cc(F)cc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1.
What is the InChIKey of (4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is UHOPPXMLXHCHCB-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-11-7-19(27)24-17-10-14(22)9-15(21(17)23-11)13-5-6-18-16(8-13)20(12-3-4-12)25-26(18)2/h5-6,8-12,23H,3-4,7H2,1-2H3,(H,24,27)/t11-/m1/s1.
What are the key properties of (4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 364.42 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(3-cyclopropyl-1-methylindazol-5-yl)-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121271702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).