(4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C30H24Cl2F2N4O3 — CID 118472184

IUPAC(4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@]2(CCCN(C(=O)C(Cc3ccc(F)cc3)c3nc(-c4ccc(F)cc4)c(Cl)[nH]3)C2)O1
InChIInChI=1S/C30H24Cl2F2N4O3/c31-19-6-11-24-23(15-19)30(41-29(40)35-24)12-1-13-38(16-30)28(39)22(14-17-2-7-20(33)8-3-17)27-36-25(26(32)37-27)18-4-9-21(34)10-5-18/h2-11,15,22H,1,12-14,16H2,(H,35,40)(H,36,37)/t22?,30-/m0/s1
InChIKeyBFWJRFZUWUGRPJ-YBJSGSKQSA-N
MW597.45 g/mol
LogP7.07
Rot. Bonds5

About (4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 118472184) has the molecular formula C30H24Cl2F2N4O3 and a molecular weight of 597.45 g/mol. Its IUPAC name is (4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID118472184
Molecular FormulaC30H24Cl2F2N4O3
Molecular Weight597.45 g/mol
Exact Mass596.12
IUPAC Name(4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@]2(CCCN(C(=O)C(Cc3ccc(F)cc3)c3nc(-c4ccc(F)cc4)c(Cl)[nH]3)C2)O1
InChIInChI=1S/C30H24Cl2F2N4O3/c31-19-6-11-24-23(15-19)30(41-29(40)35-24)12-1-13-38(16-30)28(39)22(14-17-2-7-20(33)8-3-17)27-36-25(26(32)37-27)18-4-9-21(34)10-5-18/h2-11,15,22H,1,12-14,16H2,(H,35,40)(H,36,37)/t22?,30-/m0/s1
InChIKeyBFWJRFZUWUGRPJ-YBJSGSKQSA-N
XLogP7.07
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.45
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)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'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 118472184) is (4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is O=C1Nc2ccc(Cl)cc2[C@@]2(CCCN(C(=O)C(Cc3ccc(F)cc3)c3nc(-c4ccc(F)cc4)c(Cl)[nH]3)C2)O1.
What is the InChIKey of (4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is BFWJRFZUWUGRPJ-YBJSGSKQSA-N. The full InChI is InChI=1S/C30H24Cl2F2N4O3/c31-19-6-11-24-23(15-19)30(41-29(40)35-24)12-1-13-38(16-30)28(39)22(14-17-2-7-20(33)8-3-17)27-36-25(26(32)37-27)18-4-9-21(34)10-5-18/h2-11,15,22H,1,12-14,16H2,(H,35,40)(H,36,37)/t22?,30-/m0/s1.
What are the key properties of (4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 597.45 g/mol, XLogP of 7.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 118472184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).