1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide

C28H23ClFN5O4 — CID 140772980

IUPAC1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide
SMILESNC(=O)c1ccc2cnn([C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2c1
InChIInChI=1S/C28H23ClFN5O4/c29-19-8-9-20-23(24(19)30)28(39-27(38)33-20)10-11-34(15-28)26(37)22(12-16-4-2-1-3-5-16)35-21-13-17(25(31)36)6-7-18(21)14-32-35/h1-9,13-14,22H,10-12,15H2,(H2,31,36)(H,33,38)/t22-,28-/m0/s1
InChIKeyOSQVDVDMDPQQTA-DWACAAAGSA-N
MW547.97 g/mol
LogP4.40
Rot. Bonds5

About 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide

1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide (PubChem CID 140772980) has the molecular formula C28H23ClFN5O4 and a molecular weight of 547.97 g/mol. Its IUPAC name is 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide
PubChem CID140772980
Molecular FormulaC28H23ClFN5O4
Molecular Weight547.97 g/mol
Exact Mass547.14
IUPAC Name1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide
SMILESNC(=O)c1ccc2cnn([C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2c1
InChIInChI=1S/C28H23ClFN5O4/c29-19-8-9-20-23(24(19)30)28(39-27(38)33-20)10-11-34(15-28)26(37)22(12-16-4-2-1-3-5-16)35-21-13-17(25(31)36)6-7-18(21)14-32-35/h1-9,13-14,22H,10-12,15H2,(H2,31,36)(H,33,38)/t22-,28-/m0/s1
InChIKeyOSQVDVDMDPQQTA-DWACAAAGSA-N
XLogP4.40
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.97
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide?
The IUPAC name of 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide (CID 140772980) is 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide?
The canonical SMILES for 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide is NC(=O)c1ccc2cnn([C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2c1.
What is the InChIKey of 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide?
The InChIKey is OSQVDVDMDPQQTA-DWACAAAGSA-N. The full InChI is InChI=1S/C28H23ClFN5O4/c29-19-8-9-20-23(24(19)30)28(39-27(38)33-20)10-11-34(15-28)26(37)22(12-16-4-2-1-3-5-16)35-21-13-17(25(31)36)6-7-18(21)14-32-35/h1-9,13-14,22H,10-12,15H2,(H2,31,36)(H,33,38)/t22-,28-/m0/s1.
What are the key properties of 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide?
1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide has a molecular weight of 547.97 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]indazole-6-carboxamide is sourced from PubChem (CID 140772980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).