(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

C33H33ClFN5O4 — CID 126568032

IUPAC(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
SMILESCOc1ccc(Cn2nc(NC(CC3CC3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)c3ccc(F)cc32)cc1
InChIInChI=1S/C33H33ClFN5O4/c1-43-24-9-5-21(6-10-24)18-40-29-17-23(35)8-11-25(29)30(38-40)36-28(15-20-3-4-20)31(41)39-14-2-13-33(19-39)26-16-22(34)7-12-27(26)37-32(42)44-33/h5-12,16-17,20,28H,2-4,13-15,18-19H2,1H3,(H,36,38)(H,37,42)/t28?,33-/m0/s1
InChIKeyUQIJWIKXLKMXSS-OVUYURIWSA-N
MW618.11 g/mol
LogP6.55
Rot. Bonds8

About (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

(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 (PubChem CID 126568032) has the molecular formula C33H33ClFN5O4 and a molecular weight of 618.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126568032
Molecular FormulaC33H33ClFN5O4
Molecular Weight618.11 g/mol
Exact Mass617.22
IUPAC Name(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
SMILESCOc1ccc(Cn2nc(NC(CC3CC3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)c3ccc(F)cc32)cc1
InChIInChI=1S/C33H33ClFN5O4/c1-43-24-9-5-21(6-10-24)18-40-29-17-23(35)8-11-25(29)30(38-40)36-28(15-20-3-4-20)31(41)39-14-2-13-33(19-39)26-16-22(34)7-12-27(26)37-32(42)44-33/h5-12,16-17,20,28H,2-4,13-15,18-19H2,1H3,(H,36,38)(H,37,42)/t28?,33-/m0/s1
InChIKeyUQIJWIKXLKMXSS-OVUYURIWSA-N
XLogP6.55
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.11
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

CID 126568203
CID 126568203
CID 126586032
CID 126586032
CID 118472065
CID 118472065
CID 166086631
CID 166086631
CID 166086637
CID 166086637
CID 166086651
CID 166086651
CID 166086654
CID 166086654
CID 174339370
CID 174339370
CID 123220287
CID 123220287
CID 126568248
CID 126568248
CID 126598725
CID 126598725
CID 144336315
CID 144336315

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Cn2nc(NC(CC3CC3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)c3ccc(F)cc32)cc1.
What is the InChIKey of (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?
The InChIKey is UQIJWIKXLKMXSS-OVUYURIWSA-N. The full InChI is InChI=1S/C33H33ClFN5O4/c1-43-24-9-5-21(6-10-24)18-40-29-17-23(35)8-11-25(29)30(38-40)36-28(15-20-3-4-20)31(41)39-14-2-13-33(19-39)26-16-22(34)7-12-27(26)37-32(42)44-33/h5-12,16-17,20,28H,2-4,13-15,18-19H2,1H3,(H,36,38)(H,37,42)/t28?,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 618.11 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126568032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).