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

C24H23ClFN5O4 — CID 163370652

IUPAC(4R)-1'-[5-amino-1-[(3-methoxyphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCOc1cccc(Cn2ncc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2N)c1
InChIInChI=1S/C24H23ClFN5O4/c1-34-15-5-2-4-14(10-15)12-31-21(27)16(11-28-31)22(32)30-9-3-8-24(13-30)19-18(29-23(33)35-24)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
InChIKeyJHBBLVOFDUXTCV-DEOSSOPVSA-N
MW499.93 g/mol
LogP4.01
Rot. Bonds4

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

(4R)-1'-[5-amino-1-[(3-methoxyphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370652) has the molecular formula C24H23ClFN5O4 and a molecular weight of 499.93 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-[(3-methoxyphenyl)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-methoxyphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID163370652
Molecular FormulaC24H23ClFN5O4
Molecular Weight499.93 g/mol
Exact Mass499.14
IUPAC Name(4R)-1'-[5-amino-1-[(3-methoxyphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCOc1cccc(Cn2ncc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2N)c1
InChIInChI=1S/C24H23ClFN5O4/c1-34-15-5-2-4-14(10-15)12-31-21(27)16(11-28-31)22(32)30-9-3-8-24(13-30)19-18(29-23(33)35-24)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
InChIKeyJHBBLVOFDUXTCV-DEOSSOPVSA-N
XLogP4.01
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

CID 167080905
CID 167080905
CID 163370596
CID 163370596
CID 163370643
CID 163370643
CID 163370695
CID 163370695
CID 167080903
CID 167080903
CID 168272570
CID 168272570
CID 163370625
CID 163370625
CID 171355511
CID 171355511
CID 163370601
CID 163370601
CID 163370687
CID 163370687
CID 171068632
CID 171068632
CID 2964173
CID 2964173

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[5-amino-1-[(3-methoxyphenyl)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-methoxyphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370652) is (4R)-1'-[5-amino-1-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is COc1cccc(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-methoxyphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is JHBBLVOFDUXTCV-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23ClFN5O4/c1-34-15-5-2-4-14(10-15)12-31-21(27)16(11-28-31)22(32)30-9-3-8-24(13-30)19-18(29-23(33)35-24)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-methoxyphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[5-amino-1-[(3-methoxyphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 499.93 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[5-amino-1-[(3-methoxyphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).