N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide

C24H28FN7O6S — CID 54681930

IUPACN-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCOC21CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H28FN7O6S/c1-15-27-14-28-32(15)18-12-17(25)5-4-16(18)13-26-21(34)19-20(33)22(35)31-8-3-11-38-24(23(31)29-19)6-9-30(10-7-24)39(2,36)37/h4-5,12,14,33H,3,6-11,13H2,1-2H3,(H,26,34)
InChIKeyYKCKWMNBDAERAA-UHFFFAOYSA-N
MW561.60 g/mol
LogP0.58
Rot. Bonds5

About N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide

N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide (PubChem CID 54681930) has the molecular formula C24H28FN7O6S and a molecular weight of 561.60 g/mol. Its IUPAC name is N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide
PubChem CID54681930
Molecular FormulaC24H28FN7O6S
Molecular Weight561.60 g/mol
Exact Mass561.18
IUPAC NameN-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCOC21CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H28FN7O6S/c1-15-27-14-28-32(15)18-12-17(25)5-4-16(18)13-26-21(34)19-20(33)22(35)31-8-3-11-38-24(23(31)29-19)6-9-30(10-7-24)39(2,36)37/h4-5,12,14,33H,3,6-11,13H2,1-2H3,(H,26,34)
InChIKeyYKCKWMNBDAERAA-UHFFFAOYSA-N
XLogP0.58
TPSA161.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide (CID 54681930) is N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide is Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCOC21CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?
The InChIKey is YKCKWMNBDAERAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O6S/c1-15-27-14-28-32(15)18-12-17(25)5-4-16(18)13-26-21(34)19-20(33)22(35)31-8-3-11-38-24(23(31)29-19)6-9-30(10-7-24)39(2,36)37/h4-5,12,14,33H,3,6-11,13H2,1-2H3,(H,26,34).
What are the key properties of N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?
N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide has a molecular weight of 561.60 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 54681930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).