7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine

C16H13BrClN3O2 — CID 86709320

IUPAC7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine
SMILESNC1=NC2(CCOC1)c1cc(Br)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C16H13BrClN3O2/c17-9-1-2-12-10(5-9)16(3-4-22-8-15(19)21-16)11-6-14(18)20-7-13(11)23-12/h1-2,5-7H,3-4,8H2,(H2,19,21)
InChIKeyWGEBWVASWNDKJC-UHFFFAOYSA-N
MW394.66 g/mol
LogP3.62
Rot. Bonds

About 7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine

7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine (PubChem CID 86709320) has the molecular formula C16H13BrClN3O2 and a molecular weight of 394.66 g/mol. Its IUPAC name is 7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine.

Molecular Properties

Compound Name7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine
PubChem CID86709320
Molecular FormulaC16H13BrClN3O2
Molecular Weight394.66 g/mol
Exact Mass392.99
IUPAC Name7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine
SMILESNC1=NC2(CCOC1)c1cc(Br)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C16H13BrClN3O2/c17-9-1-2-12-10(5-9)16(3-4-22-8-15(19)21-16)11-6-14(18)20-7-13(11)23-12/h1-2,5-7H,3-4,8H2,(H2,19,21)
InChIKeyWGEBWVASWNDKJC-UHFFFAOYSA-N
XLogP3.62
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.66
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine
CID 58465879
(6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one
CID 91819658
7'-bromo-3'-(difluoromethoxy)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine
CID 67438255
7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;6-chloropyridin-3-ol
CID 160671418
(3S)-7'-bromo-3'-chlorospiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
CID 141263181
(7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl)carbamic acid
CID 89387174
7'-bromo-3'-(2,2-dimethylpropoxy)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine
CID 67440041
7-bromo-3-chloro-5-prop-1-en-2-ylchromeno[2,3-c]pyridin-5-ol
CID 86761963
tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate
CID 86658495
N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride
CID 86658375
7'-bromo-3'-chloro-9'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466232
(4S)-3'-chloro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 86640739

Frequently Asked Questions

What is the IUPAC name of 7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine?
The IUPAC name of 7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine (CID 86709320) is 7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine.
What is the SMILES notation for 7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine?
The canonical SMILES for 7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine is NC1=NC2(CCOC1)c1cc(Br)ccc1Oc1cnc(Cl)cc12.
What is the InChIKey of 7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine?
The InChIKey is WGEBWVASWNDKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O2/c17-9-1-2-12-10(5-9)16(3-4-22-8-15(19)21-16)11-6-14(18)20-7-13(11)23-12/h1-2,5-7H,3-4,8H2,(H2,19,21).
What are the key properties of 7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine?
7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine has a molecular weight of 394.66 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine is sourced from PubChem (CID 86709320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).