2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine

C37H30BrClN8O5 — CID 159041156

IUPAC2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine
SMILESNC1=N[C@@]2(CCO1)c1cc(CC(=O)c3ccc(Cl)cn3)ccc1Oc1ncccc12.NC1=N[C@@]2(CCO1)c1cc(N)ccc1Oc1ncc(Br)cc12
InChIInChI=1S/C22H17ClN4O3.C15H13BrN4O2/c23-14-4-5-17(26-12-14)18(28)11-13-3-6-19-16(10-13)22(7-9-29-21(24)27-22)15-2-1-8-25-20(15)30-19;16-8-5-11-13(19-7-8)22-12-2-1-9(17)6-10(12)15(11)3-4-21-14(18)20-15/h1-6,8,10,12H,7,9,11H2,(H2,24,27);1-2,5-7H,3-4,17H2,(H2,18,20)/t22-;15-/m10/s1
InChIKeyJWBORIKQFUQEJK-ZEFCLAIESA-N
MW782.06 g/mol
LogP6.15
Rot. Bonds3

About 2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine

2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine (PubChem CID 159041156) has the molecular formula C37H30BrClN8O5 and a molecular weight of 782.06 g/mol. Its IUPAC name is 2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine.

Molecular Properties

Compound Name2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine
PubChem CID159041156
Molecular FormulaC37H30BrClN8O5
Molecular Weight782.06 g/mol
Exact Mass780.12
IUPAC Name2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine
SMILESNC1=N[C@@]2(CCO1)c1cc(CC(=O)c3ccc(Cl)cn3)ccc1Oc1ncccc12.NC1=N[C@@]2(CCO1)c1cc(N)ccc1Oc1ncc(Br)cc12
InChIInChI=1S/C22H17ClN4O3.C15H13BrN4O2/c23-14-4-5-17(26-12-14)18(28)11-13-3-6-19-16(10-13)22(7-9-29-21(24)27-22)15-2-1-8-25-20(15)30-19;16-8-5-11-13(19-7-8)22-12-2-1-9(17)6-10(12)15(11)3-4-21-14(18)20-15/h1-6,8,10,12H,7,9,11H2,(H2,24,27);1-2,5-7H,3-4,17H2,(H2,18,20)/t22-;15-/m10/s1
InChIKeyJWBORIKQFUQEJK-ZEFCLAIESA-N
XLogP6.15
TPSA195.44 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.06
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine?
The IUPAC name of 2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine (CID 159041156) is 2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine.
What is the SMILES notation for 2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine?
The canonical SMILES for 2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine is NC1=N[C@@]2(CCO1)c1cc(CC(=O)c3ccc(Cl)cn3)ccc1Oc1ncccc12.NC1=N[C@@]2(CCO1)c1cc(N)ccc1Oc1ncc(Br)cc12.
What is the InChIKey of 2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine?
The InChIKey is JWBORIKQFUQEJK-ZEFCLAIESA-N. The full InChI is InChI=1S/C22H17ClN4O3.C15H13BrN4O2/c23-14-4-5-17(26-12-14)18(28)11-13-3-6-19-16(10-13)22(7-9-29-21(24)27-22)15-2-1-8-25-20(15)30-19;16-8-5-11-13(19-7-8)22-12-2-1-9(17)6-10(12)15(11)3-4-21-14(18)20-15/h1-6,8,10,12H,7,9,11H2,(H2,24,27);1-2,5-7H,3-4,17H2,(H2,18,20)/t22-;15-/m10/s1.
What are the key properties of 2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine?
2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine has a molecular weight of 782.06 g/mol, XLogP of 6.15, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-aminospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4S)-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2,7'-diamine is sourced from PubChem (CID 159041156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).