(2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C21H21ClN4O — CID 121271773

IUPAC(2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2c(Cl)ccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1
InChIInChI=1S/C21H21ClN4O/c1-11-9-18(27)24-21-16(22)7-6-14(20(21)23-11)13-5-8-17-15(10-13)19(12-3-4-12)25-26(17)2/h5-8,10-12,23H,3-4,9H2,1-2H3,(H,24,27)/t11-/m1/s1
InChIKeyNWKMGLXGRXKJBE-LLVKDONJSA-N
MW380.88 g/mol
LogP4.91
Rot. Bonds2

About (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

(2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 121271773) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID121271773
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name(2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2c(Cl)ccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1
InChIInChI=1S/C21H21ClN4O/c1-11-9-18(27)24-21-16(22)7-6-14(20(21)23-11)13-5-8-17-15(10-13)19(12-3-4-12)25-26(17)2/h5-8,10-12,23H,3-4,9H2,1-2H3,(H,24,27)/t11-/m1/s1
InChIKeyNWKMGLXGRXKJBE-LLVKDONJSA-N
XLogP4.91
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 121271773) is (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is C[C@@H]1CC(=O)Nc2c(Cl)ccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1.
What is the InChIKey of (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is NWKMGLXGRXKJBE-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-11-9-18(27)24-21-16(22)7-6-14(20(21)23-11)13-5-8-17-15(10-13)19(12-3-4-12)25-26(17)2/h5-8,10-12,23H,3-4,9H2,1-2H3,(H,24,27)/t11-/m1/s1.
What are the key properties of (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
(2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 380.88 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 121271773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).