5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide

C29H24ClFN6O4 — CID 165133739

IUPAC5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cncc(C(=O)NCc4ccc(Cn5ccccc5=O)nc4)c3)C2)O1
InChIInChI=1S/C29H24ClFN6O4/c30-22-6-7-23-25(26(22)31)29(41-28(40)35-23)8-10-37(17-29)21-11-19(14-32-15-21)27(39)34-13-18-4-5-20(33-12-18)16-36-9-2-1-3-24(36)38/h1-7,9,11-12,14-15H,8,10,13,16-17H2,(H,34,39)(H,35,40)/t29-/m1/s1
InChIKeyYTPBJIKJBISLLI-GDLZYMKVSA-N
MW575.00 g/mol
LogP4.08
Rot. Bonds6

About 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide

5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 165133739) has the molecular formula C29H24ClFN6O4 and a molecular weight of 575.00 g/mol. Its IUPAC name is 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide
PubChem CID165133739
Molecular FormulaC29H24ClFN6O4
Molecular Weight575.00 g/mol
Exact Mass574.15
IUPAC Name5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cncc(C(=O)NCc4ccc(Cn5ccccc5=O)nc4)c3)C2)O1
InChIInChI=1S/C29H24ClFN6O4/c30-22-6-7-23-25(26(22)31)29(41-28(40)35-23)8-10-37(17-29)21-11-19(14-32-15-21)27(39)34-13-18-4-5-20(33-12-18)16-36-9-2-1-3-24(36)38/h1-7,9,11-12,14-15H,8,10,13,16-17H2,(H,34,39)(H,35,40)/t29-/m1/s1
InChIKeyYTPBJIKJBISLLI-GDLZYMKVSA-N
XLogP4.08
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.00
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide (CID 165133739) is 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide is O=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cncc(C(=O)NCc4ccc(Cn5ccccc5=O)nc4)c3)C2)O1.
What is the InChIKey of 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide?
The InChIKey is YTPBJIKJBISLLI-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H24ClFN6O4/c30-22-6-7-23-25(26(22)31)29(41-28(40)35-23)8-10-37(17-29)21-11-19(14-32-15-21)27(39)34-13-18-4-5-20(33-12-18)16-36-9-2-1-3-24(36)38/h1-7,9,11-12,14-15H,8,10,13,16-17H2,(H,34,39)(H,35,40)/t29-/m1/s1.
What are the key properties of 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide?
5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 575.00 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 165133739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).