N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide

C21H15BrClN5O3 — CID 78104844

IUPACN-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide
SMILESNC1=NC2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1ncc(Br)cc12
InChIInChI=1S/C21H15BrClN5O3/c22-11-7-15-19(26-9-11)31-17-4-2-13(27-18(29)16-3-1-12(23)10-25-16)8-14(17)21(15)5-6-30-20(24)28-21/h1-4,7-10H,5-6H2,(H2,24,28)(H,27,29)
InChIKeyJSZOTDAWDNCHRL-UHFFFAOYSA-N
MW500.74 g/mol
LogP4.23
Rot. Bonds2

About N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide

N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide (PubChem CID 78104844) has the molecular formula C21H15BrClN5O3 and a molecular weight of 500.74 g/mol. Its IUPAC name is N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide
PubChem CID78104844
Molecular FormulaC21H15BrClN5O3
Molecular Weight500.74 g/mol
Exact Mass499.00
IUPAC NameN-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide
SMILESNC1=NC2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1ncc(Br)cc12
InChIInChI=1S/C21H15BrClN5O3/c22-11-7-15-19(26-9-11)31-17-4-2-13(27-18(29)16-3-1-12(23)10-25-16)8-14(17)21(15)5-6-30-20(24)28-21/h1-4,7-10H,5-6H2,(H2,24,28)(H,27,29)
InChIKeyJSZOTDAWDNCHRL-UHFFFAOYSA-N
XLogP4.23
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.74
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4S)-2-amino-3'-cyclopropylspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 71542621
N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 78105292
N-[(4S)-2-amino-1'-fluoro-3'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 71543068
N-[(4S)-2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyrazine-2-carboxamide
CID 71542788
N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide
CID 78104889
N-(2'-aminospiro[2,3-dihydrochromene-4,4'-5,6-dihydro-1,3-thiazine]-6-yl)-5-chloropyridine-2-carboxamide;ethane
CID 143933560
N-[(4S)-2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-fluoropyridine-2-carboxamide
CID 71542524
N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-fluoropyridine-2-carboxamide
CID 78105035
N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-fluoropyridine-2-carboxamide
CID 78105036
N-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide
CID 71542622
N-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide
CID 71542702
N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide
CID 77323911

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide?
The IUPAC name of N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide (CID 78104844) is N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide is NC1=NC2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1ncc(Br)cc12.
What is the InChIKey of N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide?
The InChIKey is JSZOTDAWDNCHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN5O3/c22-11-7-15-19(26-9-11)31-17-4-2-13(27-18(29)16-3-1-12(23)10-25-16)8-14(17)21(15)5-6-30-20(24)28-21/h1-4,7-10H,5-6H2,(H2,24,28)(H,27,29).
What are the key properties of N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide?
N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide has a molecular weight of 500.74 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 78104844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).