(4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C24H23ClFN5O3 — CID 163370597

IUPAC(4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCc1cccc(Cn2ncc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2N)c1
InChIInChI=1S/C24H23ClFN5O3/c1-14-4-2-5-15(10-14)12-31-21(27)16(11-28-31)22(32)30-9-3-8-24(13-30)19-18(29-23(33)34-24)7-6-17(25)20(19)26/h2,4-7,10-11H,3,8-9,12-13,27H2,1H3,(H,29,33)/t24-/m0/s1
InChIKeyOFJHCNPBPSPNIX-DEOSSOPVSA-N
MW483.93 g/mol
LogP4.31
Rot. Bonds3

About (4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370597) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID163370597
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name(4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCc1cccc(Cn2ncc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2N)c1
InChIInChI=1S/C24H23ClFN5O3/c1-14-4-2-5-15(10-14)12-31-21(27)16(11-28-31)22(32)30-9-3-8-24(13-30)19-18(29-23(33)34-24)7-6-17(25)20(19)26/h2,4-7,10-11H,3,8-9,12-13,27H2,1H3,(H,29,33)/t24-/m0/s1
InChIKeyOFJHCNPBPSPNIX-DEOSSOPVSA-N
XLogP4.31
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[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)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370597) is (4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Cc1cccc(Cn2ncc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2N)c1.
What is the InChIKey of (4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is OFJHCNPBPSPNIX-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-14-4-2-5-15(10-14)12-31-21(27)16(11-28-31)22(32)30-9-3-8-24(13-30)19-18(29-23(33)34-24)7-6-17(25)20(19)26/h2,4-7,10-11H,3,8-9,12-13,27H2,1H3,(H,29,33)/t24-/m0/s1.
What are the key properties of (4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 483.93 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).