(4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C25H25ClFN5O3 — CID 126568203

IUPAC(4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@]2(CCCN(C(=O)C(CC3CC3)Nc3n[nH]c4cc(F)ccc34)C2)O1
InChIInChI=1S/C25H25ClFN5O3/c26-15-4-7-19-18(11-15)25(35-24(34)29-19)8-1-9-32(13-25)23(33)21(10-14-2-3-14)28-22-17-6-5-16(27)12-20(17)30-31-22/h4-7,11-12,14,21H,1-3,8-10,13H2,(H,29,34)(H2,28,30,31)/t21?,25-/m0/s1
InChIKeyFENDVUAKISDBGI-QBGQUKIHSA-N
MW497.96 g/mol
LogP5.02
Rot. Bonds5

About (4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 126568203) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is (4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID126568203
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC Name(4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@]2(CCCN(C(=O)C(CC3CC3)Nc3n[nH]c4cc(F)ccc34)C2)O1
InChIInChI=1S/C25H25ClFN5O3/c26-15-4-7-19-18(11-15)25(35-24(34)29-19)8-1-9-32(13-25)23(33)21(10-14-2-3-14)28-22-17-6-5-16(27)12-20(17)30-31-22/h4-7,11-12,14,21H,1-3,8-10,13H2,(H,29,34)(H2,28,30,31)/t21?,25-/m0/s1
InChIKeyFENDVUAKISDBGI-QBGQUKIHSA-N
XLogP5.02
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[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)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 126568203) is (4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is O=C1Nc2ccc(Cl)cc2[C@@]2(CCCN(C(=O)C(CC3CC3)Nc3n[nH]c4cc(F)ccc34)C2)O1.
What is the InChIKey of (4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is FENDVUAKISDBGI-QBGQUKIHSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c26-15-4-7-19-18(11-15)25(35-24(34)29-19)8-1-9-32(13-25)23(33)21(10-14-2-3-14)28-22-17-6-5-16(27)12-20(17)30-31-22/h4-7,11-12,14,21H,1-3,8-10,13H2,(H,29,34)(H2,28,30,31)/t21?,25-/m0/s1.
What are the key properties of (4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 497.96 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-1'-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 126568203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).