(4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C24H21ClFN5O3 — CID 166086620

IUPAC(4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c2c(nn1CC(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)-c1ccccc1C2
InChIInChI=1S/C24H21ClFN5O3/c25-16-6-7-17-19(20(16)26)24(34-23(33)28-17)8-3-9-30(12-24)18(32)11-31-22(27)15-10-13-4-1-2-5-14(13)21(15)29-31/h1-2,4-7H,3,8-12,27H2,(H,28,33)/t24-/m0/s1
InChIKeyACHOPJQOLYUVOF-DEOSSOPVSA-N
MW481.92 g/mol
LogP3.91
Rot. Bonds2

About (4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 166086620) has the molecular formula C24H21ClFN5O3 and a molecular weight of 481.92 g/mol. Its IUPAC name is (4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID166086620
Molecular FormulaC24H21ClFN5O3
Molecular Weight481.92 g/mol
Exact Mass481.13
IUPAC Name(4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c2c(nn1CC(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)-c1ccccc1C2
InChIInChI=1S/C24H21ClFN5O3/c25-16-6-7-17-19(20(16)26)24(34-23(33)28-17)8-3-9-30(12-24)18(32)11-31-22(27)15-10-13-4-1-2-5-14(13)21(15)29-31/h1-2,4-7H,3,8-12,27H2,(H,28,33)/t24-/m0/s1
InChIKeyACHOPJQOLYUVOF-DEOSSOPVSA-N
XLogP3.91
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 166086620) is (4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Nc1c2c(nn1CC(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)-c1ccccc1C2.
What is the InChIKey of (4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is ACHOPJQOLYUVOF-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21ClFN5O3/c25-16-6-7-17-19(20(16)26)24(34-23(33)28-17)8-3-9-30(12-24)18(32)11-31-22(27)15-10-13-4-1-2-5-14(13)21(15)29-31/h1-2,4-7H,3,8-12,27H2,(H,28,33)/t24-/m0/s1.
What are the key properties of (4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 481.92 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 166086620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).