6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide

C25H27FN4O4 — CID 177234588

IUPAC6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(C2=CCN(Cc3cc(C)c4c(c3)NC(=O)C3(CCCC3)O4)OC2)c(F)n1
InChIInChI=1S/C25H27FN4O4/c1-15-11-16(12-20-21(15)34-25(24(32)29-20)8-3-4-9-25)13-30-10-7-17(14-33-30)18-5-6-19(23(31)27-2)28-22(18)26/h5-7,11-12H,3-4,8-10,13-14H2,1-2H3,(H,27,31)(H,29,32)
InChIKeySEQMUZYQRPOKON-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.36
Rot. Bonds4

About 6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide

6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide (PubChem CID 177234588) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide
PubChem CID177234588
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(C2=CCN(Cc3cc(C)c4c(c3)NC(=O)C3(CCCC3)O4)OC2)c(F)n1
InChIInChI=1S/C25H27FN4O4/c1-15-11-16(12-20-21(15)34-25(24(32)29-20)8-3-4-9-25)13-30-10-7-17(14-33-30)18-5-6-19(23(31)27-2)28-22(18)26/h5-7,11-12H,3-4,8-10,13-14H2,1-2H3,(H,27,31)(H,29,32)
InChIKeySEQMUZYQRPOKON-UHFFFAOYSA-N
XLogP3.36
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide?
The IUPAC name of 6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide (CID 177234588) is 6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(C2=CCN(Cc3cc(C)c4c(c3)NC(=O)C3(CCCC3)O4)OC2)c(F)n1.
What is the InChIKey of 6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide?
The InChIKey is SEQMUZYQRPOKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-15-11-16(12-20-21(15)34-25(24(32)29-20)8-3-4-9-25)13-30-10-7-17(14-33-30)18-5-6-19(23(31)27-2)28-22(18)26/h5-7,11-12H,3-4,8-10,13-14H2,1-2H3,(H,27,31)(H,29,32).
What are the key properties of 6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide?
6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-methyl-5-[2-[(8-methyl-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-6-yl)methyl]-3,6-dihydrooxazin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 177234588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).