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

C25H25ClFN5O3 — CID 163370643

IUPAC(4R)-1'-[5-amino-1-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCCC(c1ccccc1)n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N
InChIInChI=1S/C25H25ClFN5O3/c1-2-19(15-7-4-3-5-8-15)32-22(28)16(13-29-32)23(33)31-12-6-11-25(14-31)20-18(30-24(34)35-25)10-9-17(26)21(20)27/h3-5,7-10,13,19H,2,6,11-12,14,28H2,1H3,(H,30,34)/t19?,25-/m0/s1
InChIKeyZGMKEAIOTTZUKO-BIAFCPFJSA-N
MW497.96 g/mol
LogP4.95
Rot. Bonds4

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

(4R)-1'-[5-amino-1-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370643) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-(1-phenylpropyl)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-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID163370643
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC Name(4R)-1'-[5-amino-1-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCCC(c1ccccc1)n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N
InChIInChI=1S/C25H25ClFN5O3/c1-2-19(15-7-4-3-5-8-15)32-22(28)16(13-29-32)23(33)31-12-6-11-25(14-31)20-18(30-24(34)35-25)10-9-17(26)21(20)27/h3-5,7-10,13,19H,2,6,11-12,14,28H2,1H3,(H,30,34)/t19?,25-/m0/s1
InChIKeyZGMKEAIOTTZUKO-BIAFCPFJSA-N
XLogP4.95
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(4R)-1'-(5-amino-1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 167080905
(4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370596
(4R)-1'-[5-amino-1-[1-(oxan-4-yl)propyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370695
(4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 167080903
(4R)-1'-[5-amino-1-[(3-chlorophenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 168272570
(4R)-1'-(5-amino-1-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370625
6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyridazine-4-carboxamide
CID 165133706
6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide
CID 165133722
6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide
CID 171352516
6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide
CID 171355511
(4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370601
(4R)-1'-[5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370687

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[5-amino-1-(1-phenylpropyl)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-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370643) is (4R)-1'-[5-amino-1-(1-phenylpropyl)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-(1-phenylpropyl)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-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is CCC(c1ccccc1)n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N.
What is the InChIKey of (4R)-1'-[5-amino-1-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is ZGMKEAIOTTZUKO-BIAFCPFJSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-2-19(15-7-4-3-5-8-15)32-22(28)16(13-29-32)23(33)31-12-6-11-25(14-31)20-18(30-24(34)35-25)10-9-17(26)21(20)27/h3-5,7-10,13,19H,2,6,11-12,14,28H2,1H3,(H,30,34)/t19?,25-/m0/s1.
What are the key properties of (4R)-1'-[5-amino-1-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[5-amino-1-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 497.96 g/mol, XLogP of 4.95, 4 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-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).