(4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

C38H31BrClF2N7O5 — CID 157405590

IUPAC(4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESCC1(C#Cc2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(N4CCC(F)(F)C4)ncc2O3)COC1.NC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C24H22F2N4O3.C14H9BrClN3O2/c1-22(12-31-13-22)5-4-15-2-3-18-16(8-15)24(14-32-21(27)29-24)17-9-20(28-10-19(17)33-18)30-7-6-23(25,26)11-30;15-7-1-2-10-8(3-7)14(6-20-13(17)19-14)9-4-12(16)18-5-11(9)21-10/h2-3,8-10H,6-7,11-14H2,1H3,(H2,27,29);1-5H,6H2,(H2,17,19)/t24-;14-/m00/s1
InChIKeyBNRGZHWNGUGMJN-JSWMRGAISA-N
MW819.06 g/mol
LogP6.20
Rot. Bonds1

About (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

(4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 157405590) has the molecular formula C38H31BrClF2N7O5 and a molecular weight of 819.06 g/mol. Its IUPAC name is (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

Compound Name(4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID157405590
Molecular FormulaC38H31BrClF2N7O5
Molecular Weight819.06 g/mol
Exact Mass817.12
IUPAC Name(4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESCC1(C#Cc2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(N4CCC(F)(F)C4)ncc2O3)COC1.NC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C24H22F2N4O3.C14H9BrClN3O2/c1-22(12-31-13-22)5-4-15-2-3-18-16(8-15)24(14-32-21(27)29-24)17-9-20(28-10-19(17)33-18)30-7-6-23(25,26)11-30;15-7-1-2-10-8(3-7)14(6-20-13(17)19-14)9-4-12(16)18-5-11(9)21-10/h2-3,8-10H,6-7,11-14H2,1H3,(H2,27,29);1-5H,6H2,(H2,17,19)/t24-;14-/m00/s1
InChIKeyBNRGZHWNGUGMJN-JSWMRGAISA-N
XLogP6.20
TPSA151.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.06
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The IUPAC name of (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 157405590) is (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.
What is the SMILES notation for (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The canonical SMILES for (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is CC1(C#Cc2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(N4CCC(F)(F)C4)ncc2O3)COC1.NC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1cnc(Cl)cc12.
What is the InChIKey of (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is BNRGZHWNGUGMJN-JSWMRGAISA-N. The full InChI is InChI=1S/C24H22F2N4O3.C14H9BrClN3O2/c1-22(12-31-13-22)5-4-15-2-3-18-16(8-15)24(14-32-21(27)29-24)17-9-20(28-10-19(17)33-18)30-7-6-23(25,26)11-30;15-7-1-2-10-8(3-7)14(6-20-13(17)19-14)9-4-12(16)18-5-11(9)21-10/h2-3,8-10H,6-7,11-14H2,1H3,(H2,27,29);1-5H,6H2,(H2,17,19)/t24-;14-/m00/s1.
What are the key properties of (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
(4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 819.06 g/mol, XLogP of 6.20, 1 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(3,3-difluoropyrrolidin-1-yl)-7'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 157405590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).