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

C25H25ClFN5O3 — CID 118472065

IUPAC(4R)-6-chloro-1-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESO=C1O[C@]2(CCCNC2)c2cc(Cl)ccc2N1C(=O)C(CC1CC1)Nc1n[nH]c2cc(F)ccc12
InChIInChI=1S/C25H25ClFN5O3/c26-15-4-7-21-18(11-15)25(8-1-9-28-13-25)35-24(34)32(21)23(33)20(10-14-2-3-14)29-22-17-6-5-16(27)12-19(17)30-31-22/h4-7,11-12,14,20,28H,1-3,8-10,13H2,(H2,29,30,31)/t20?,25-/m0/s1
InChIKeyNGFWPESQWBJUBM-KUXBLMNESA-N
MW497.96 g/mol
LogP4.70
Rot. Bonds5

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

(4R)-6-chloro-1-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 118472065) 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[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[3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID118472065
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[3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESO=C1O[C@]2(CCCNC2)c2cc(Cl)ccc2N1C(=O)C(CC1CC1)Nc1n[nH]c2cc(F)ccc12
InChIInChI=1S/C25H25ClFN5O3/c26-15-4-7-21-18(11-15)25(8-1-9-28-13-25)35-24(34)32(21)23(33)20(10-14-2-3-14)29-22-17-6-5-16(27)12-19(17)30-31-22/h4-7,11-12,14,20,28H,1-3,8-10,13H2,(H2,29,30,31)/t20?,25-/m0/s1
InChIKeyNGFWPESQWBJUBM-KUXBLMNESA-N
XLogP4.70
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

US10093683, Example 135
CID 126568203
US10093683, Example 137
CID 126586032
(4R)-6-chloro-1'-[3-cyclopropyl-2-[[6-fluoro-1-[(4-methoxyphenyl)methyl]indazol-3-yl]amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 126568032
3-amino-N-[(2S)-1-(6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide
CID 126568124
3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indazole-6-carboxamide
CID 126568127
3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide
CID 126568273
(4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 166086623
(4R)-1'-[2-(5-amino-4-chloro-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 166086661
(4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 166086676
(4R)-1'-[2-[5-amino-3-(2,4-difluorophenyl)-4-fluoropyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 166086677
(4R)-1'-[2-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 166086692
(4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 166086698

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[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[3,1-benzoxazine-4,3'-piperidine]-2-one (CID 118472065) is (4R)-6-chloro-1-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[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[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[3,1-benzoxazine-4,3'-piperidine]-2-one is O=C1O[C@]2(CCCNC2)c2cc(Cl)ccc2N1C(=O)C(CC1CC1)Nc1n[nH]c2cc(F)ccc12.
What is the InChIKey of (4R)-6-chloro-1-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is NGFWPESQWBJUBM-KUXBLMNESA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c26-15-4-7-21-18(11-15)25(8-1-9-28-13-25)35-24(34)32(21)23(33)20(10-14-2-3-14)29-22-17-6-5-16(27)12-19(17)30-31-22/h4-7,11-12,14,20,28H,1-3,8-10,13H2,(H2,29,30,31)/t20?,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[3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-6-chloro-1-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 497.96 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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[3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 118472065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).